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39 #include "pull_rotation.h"
47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/fileio/trnio.h"
49 #include "gromacs/fileio/xvgr.h"
50 #include "gromacs/legacyheaders/copyrite.h"
51 #include "gromacs/legacyheaders/domdec.h"
52 #include "gromacs/legacyheaders/gmx_ga2la.h"
53 #include "gromacs/legacyheaders/macros.h"
54 #include "gromacs/legacyheaders/mdrun.h"
55 #include "gromacs/legacyheaders/names.h"
56 #include "gromacs/legacyheaders/network.h"
57 #include "gromacs/legacyheaders/txtdump.h"
58 #include "gromacs/linearalgebra/nrjac.h"
59 #include "gromacs/math/utilities.h"
60 #include "gromacs/math/vec.h"
61 #include "gromacs/mdlib/groupcoord.h"
62 #include "gromacs/pbcutil/pbc.h"
63 #include "gromacs/timing/cyclecounter.h"
64 #include "gromacs/timing/wallcycle.h"
65 #include "gromacs/topology/mtop_util.h"
66 #include "gromacs/utility/futil.h"
67 #include "gromacs/utility/qsort_threadsafe.h"
68 #include "gromacs/utility/smalloc.h"
70 static char *RotStr = {"Enforced rotation:"};
72 /* Set the minimum weight for the determination of the slab centers */
73 #define WEIGHT_MIN (10*GMX_FLOAT_MIN)
75 /* Helper structure for sorting positions along rotation vector */
77 real xcproj; /* Projection of xc on the rotation vector */
78 int ind; /* Index of xc */
80 rvec x; /* Position */
81 rvec x_ref; /* Reference position */
85 /* Enforced rotation / flexible: determine the angle of each slab */
86 typedef struct gmx_slabdata
88 int nat; /* Number of atoms belonging to this slab */
89 rvec *x; /* The positions belonging to this slab. In
90 general, this should be all positions of the
91 whole rotation group, but we leave those away
92 that have a small enough weight */
93 rvec *ref; /* Same for reference */
94 real *weight; /* The weight for each atom */
98 /* Helper structure for potential fitting */
99 typedef struct gmx_potfit
101 real *degangle; /* Set of angles for which the potential is
102 calculated. The optimum fit is determined as
103 the angle for with the potential is minimal */
104 real *V; /* Potential for the different angles */
105 matrix *rotmat; /* Rotation matrix corresponding to the angles */
109 /* Enforced rotation data for all groups */
110 typedef struct gmx_enfrot
112 FILE *out_rot; /* Output file for rotation data */
113 FILE *out_torque; /* Output file for torque data */
114 FILE *out_angles; /* Output file for slab angles for flexible type */
115 FILE *out_slabs; /* Output file for slab centers */
116 int bufsize; /* Allocation size of buf */
117 rvec *xbuf; /* Coordinate buffer variable for sorting */
118 real *mbuf; /* Masses buffer variable for sorting */
119 sort_along_vec_t *data; /* Buffer variable needed for position sorting */
120 real *mpi_inbuf; /* MPI buffer */
121 real *mpi_outbuf; /* MPI buffer */
122 int mpi_bufsize; /* Allocation size of in & outbuf */
123 unsigned long Flags; /* mdrun flags */
124 gmx_bool bOut; /* Used to skip first output when appending to
125 * avoid duplicate entries in rotation outfiles */
129 /* Global enforced rotation data for a single rotation group */
130 typedef struct gmx_enfrotgrp
132 real degangle; /* Rotation angle in degrees */
133 matrix rotmat; /* Rotation matrix */
134 atom_id *ind_loc; /* Local rotation indices */
135 int nat_loc; /* Number of local group atoms */
136 int nalloc_loc; /* Allocation size for ind_loc and weight_loc */
138 real V; /* Rotation potential for this rotation group */
139 rvec *f_rot_loc; /* Array to store the forces on the local atoms
140 resulting from enforced rotation potential */
142 /* Collective coordinates for the whole rotation group */
143 real *xc_ref_length; /* Length of each x_rotref vector after x_rotref
144 has been put into origin */
145 int *xc_ref_ind; /* Position of each local atom in the collective
147 rvec xc_center; /* Center of the rotation group positions, may
149 rvec xc_ref_center; /* dito, for the reference positions */
150 rvec *xc; /* Current (collective) positions */
151 ivec *xc_shifts; /* Current (collective) shifts */
152 ivec *xc_eshifts; /* Extra shifts since last DD step */
153 rvec *xc_old; /* Old (collective) positions */
154 rvec *xc_norm; /* Normalized form of the current positions */
155 rvec *xc_ref_sorted; /* Reference positions (sorted in the same order
156 as xc when sorted) */
157 int *xc_sortind; /* Where is a position found after sorting? */
158 real *mc; /* Collective masses */
160 real invmass; /* one over the total mass of the rotation group */
162 real torque_v; /* Torque in the direction of rotation vector */
163 real angle_v; /* Actual angle of the whole rotation group */
164 /* Fixed rotation only */
165 real weight_v; /* Weights for angle determination */
166 rvec *xr_loc; /* Local reference coords, correctly rotated */
167 rvec *x_loc_pbc; /* Local current coords, correct PBC image */
168 real *m_loc; /* Masses of the current local atoms */
170 /* Flexible rotation only */
171 int nslabs_alloc; /* For this many slabs memory is allocated */
172 int slab_first; /* Lowermost slab for that the calculation needs
173 to be performed at a given time step */
174 int slab_last; /* Uppermost slab ... */
175 int slab_first_ref; /* First slab for which ref. center is stored */
176 int slab_last_ref; /* Last ... */
177 int slab_buffer; /* Slab buffer region around reference slabs */
178 int *firstatom; /* First relevant atom for a slab */
179 int *lastatom; /* Last relevant atom for a slab */
180 rvec *slab_center; /* Gaussian-weighted slab center */
181 rvec *slab_center_ref; /* Gaussian-weighted slab center for the
182 reference positions */
183 real *slab_weights; /* Sum of gaussian weights in a slab */
184 real *slab_torque_v; /* Torque T = r x f for each slab. */
185 /* torque_v = m.v = angular momentum in the
187 real max_beta; /* min_gaussian from inputrec->rotgrp is the
188 minimum value the gaussian must have so that
189 the force is actually evaluated max_beta is
190 just another way to put it */
191 real *gn_atom; /* Precalculated gaussians for a single atom */
192 int *gn_slabind; /* Tells to which slab each precalculated gaussian
194 rvec *slab_innersumvec; /* Inner sum of the flexible2 potential per slab;
195 this is precalculated for optimization reasons */
196 t_gmx_slabdata *slab_data; /* Holds atom positions and gaussian weights
197 of atoms belonging to a slab */
199 /* For potential fits with varying angle: */
200 t_gmx_potfit *PotAngleFit; /* Used for fit type 'potential' */
204 /* Activate output of forces for correctness checks */
205 /* #define PRINT_FORCES */
207 #define PRINT_FORCE_J fprintf(stderr, "f%d = %15.8f %15.8f %15.8f\n", erg->xc_ref_ind[j], erg->f_rot_loc[j][XX], erg->f_rot_loc[j][YY], erg->f_rot_loc[j][ZZ]);
208 #define PRINT_POT_TAU if (MASTER(cr)) { \
209 fprintf(stderr, "potential = %15.8f\n" "torque = %15.8f\n", erg->V, erg->torque_v); \
212 #define PRINT_FORCE_J
213 #define PRINT_POT_TAU
216 /* Shortcuts for often used queries */
217 #define ISFLEX(rg) ( (rg->eType == erotgFLEX) || (rg->eType == erotgFLEXT) || (rg->eType == erotgFLEX2) || (rg->eType == erotgFLEX2T) )
218 #define ISCOLL(rg) ( (rg->eType == erotgFLEX) || (rg->eType == erotgFLEXT) || (rg->eType == erotgFLEX2) || (rg->eType == erotgFLEX2T) || (rg->eType == erotgRMPF) || (rg->eType == erotgRM2PF) )
221 /* Does any of the rotation groups use slab decomposition? */
222 static gmx_bool HaveFlexibleGroups(t_rot *rot)
228 for (g = 0; g < rot->ngrp; g++)
241 /* Is for any group the fit angle determined by finding the minimum of the
242 * rotation potential? */
243 static gmx_bool HavePotFitGroups(t_rot *rot)
249 for (g = 0; g < rot->ngrp; g++)
252 if (erotgFitPOT == rotg->eFittype)
262 static double** allocate_square_matrix(int dim)
269 for (i = 0; i < dim; i++)
278 static void free_square_matrix(double** mat, int dim)
283 for (i = 0; i < dim; i++)
291 /* Return the angle for which the potential is minimal */
292 static real get_fitangle(t_rotgrp *rotg, gmx_enfrotgrp_t erg)
295 real fitangle = -999.9;
296 real pot_min = GMX_FLOAT_MAX;
300 fit = erg->PotAngleFit;
302 for (i = 0; i < rotg->PotAngle_nstep; i++)
304 if (fit->V[i] < pot_min)
307 fitangle = fit->degangle[i];
315 /* Reduce potential angle fit data for this group at this time step? */
316 static gmx_inline gmx_bool bPotAngle(t_rot *rot, t_rotgrp *rotg, gmx_int64_t step)
318 return ( (erotgFitPOT == rotg->eFittype) && (do_per_step(step, rot->nstsout) || do_per_step(step, rot->nstrout)) );
321 /* Reduce slab torqe data for this group at this time step? */
322 static gmx_inline gmx_bool bSlabTau(t_rot *rot, t_rotgrp *rotg, gmx_int64_t step)
324 return ( (ISFLEX(rotg)) && do_per_step(step, rot->nstsout) );
327 /* Output rotation energy, torques, etc. for each rotation group */
328 static void reduce_output(t_commrec *cr, t_rot *rot, real t, gmx_int64_t step)
330 int g, i, islab, nslabs = 0;
331 int count; /* MPI element counter */
333 gmx_enfrot_t er; /* Pointer to the enforced rotation buffer variables */
334 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
341 /* Fill the MPI buffer with stuff to reduce. If items are added for reduction
342 * here, the MPI buffer size has to be enlarged also in calc_mpi_bufsize() */
346 for (g = 0; g < rot->ngrp; g++)
349 erg = rotg->enfrotgrp;
350 nslabs = erg->slab_last - erg->slab_first + 1;
351 er->mpi_inbuf[count++] = erg->V;
352 er->mpi_inbuf[count++] = erg->torque_v;
353 er->mpi_inbuf[count++] = erg->angle_v;
354 er->mpi_inbuf[count++] = erg->weight_v; /* weights are not needed for flex types, but this is just a single value */
356 if (bPotAngle(rot, rotg, step))
358 for (i = 0; i < rotg->PotAngle_nstep; i++)
360 er->mpi_inbuf[count++] = erg->PotAngleFit->V[i];
363 if (bSlabTau(rot, rotg, step))
365 for (i = 0; i < nslabs; i++)
367 er->mpi_inbuf[count++] = erg->slab_torque_v[i];
371 if (count > er->mpi_bufsize)
373 gmx_fatal(FARGS, "%s MPI buffer overflow, please report this error.", RotStr);
377 MPI_Reduce(er->mpi_inbuf, er->mpi_outbuf, count, GMX_MPI_REAL, MPI_SUM, MASTERRANK(cr), cr->mpi_comm_mygroup);
380 /* Copy back the reduced data from the buffer on the master */
384 for (g = 0; g < rot->ngrp; g++)
387 erg = rotg->enfrotgrp;
388 nslabs = erg->slab_last - erg->slab_first + 1;
389 erg->V = er->mpi_outbuf[count++];
390 erg->torque_v = er->mpi_outbuf[count++];
391 erg->angle_v = er->mpi_outbuf[count++];
392 erg->weight_v = er->mpi_outbuf[count++];
394 if (bPotAngle(rot, rotg, step))
396 for (i = 0; i < rotg->PotAngle_nstep; i++)
398 erg->PotAngleFit->V[i] = er->mpi_outbuf[count++];
401 if (bSlabTau(rot, rotg, step))
403 for (i = 0; i < nslabs; i++)
405 erg->slab_torque_v[i] = er->mpi_outbuf[count++];
415 /* Angle and torque for each rotation group */
416 for (g = 0; g < rot->ngrp; g++)
419 bFlex = ISFLEX(rotg);
421 erg = rotg->enfrotgrp;
423 /* Output to main rotation output file: */
424 if (do_per_step(step, rot->nstrout) )
426 if (erotgFitPOT == rotg->eFittype)
428 fitangle = get_fitangle(rotg, erg);
434 fitangle = erg->angle_v; /* RMSD fit angle */
438 fitangle = (erg->angle_v/erg->weight_v)*180.0*M_1_PI;
441 fprintf(er->out_rot, "%12.4f", fitangle);
442 fprintf(er->out_rot, "%12.3e", erg->torque_v);
443 fprintf(er->out_rot, "%12.3e", erg->V);
446 if (do_per_step(step, rot->nstsout) )
448 /* Output to torque log file: */
451 fprintf(er->out_torque, "%12.3e%6d", t, g);
452 for (i = erg->slab_first; i <= erg->slab_last; i++)
454 islab = i - erg->slab_first; /* slab index */
455 /* Only output if enough weight is in slab */
456 if (erg->slab_weights[islab] > rotg->min_gaussian)
458 fprintf(er->out_torque, "%6d%12.3e", i, erg->slab_torque_v[islab]);
461 fprintf(er->out_torque, "\n");
464 /* Output to angles log file: */
465 if (erotgFitPOT == rotg->eFittype)
467 fprintf(er->out_angles, "%12.3e%6d%12.4f", t, g, erg->degangle);
468 /* Output energies at a set of angles around the reference angle */
469 for (i = 0; i < rotg->PotAngle_nstep; i++)
471 fprintf(er->out_angles, "%12.3e", erg->PotAngleFit->V[i]);
473 fprintf(er->out_angles, "\n");
477 if (do_per_step(step, rot->nstrout) )
479 fprintf(er->out_rot, "\n");
485 /* Add the forces from enforced rotation potential to the local forces.
486 * Should be called after the SR forces have been evaluated */
487 extern real add_rot_forces(t_rot *rot, rvec f[], t_commrec *cr, gmx_int64_t step, real t)
491 gmx_enfrot_t er; /* Pointer to the enforced rotation buffer variables */
492 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
493 real Vrot = 0.0; /* If more than one rotation group is present, Vrot
494 assembles the local parts from all groups */
499 /* Loop over enforced rotation groups (usually 1, though)
500 * Apply the forces from rotation potentials */
501 for (g = 0; g < rot->ngrp; g++)
504 erg = rotg->enfrotgrp;
505 Vrot += erg->V; /* add the local parts from the nodes */
506 for (l = 0; l < erg->nat_loc; l++)
508 /* Get the right index of the local force */
509 ii = erg->ind_loc[l];
511 rvec_inc(f[ii], erg->f_rot_loc[l]);
515 /* Reduce energy,torque, angles etc. to get the sum values (per rotation group)
516 * on the master and output these values to file. */
517 if ( (do_per_step(step, rot->nstrout) || do_per_step(step, rot->nstsout)) && er->bOut)
519 reduce_output(cr, rot, t, step);
522 /* When appending, er->bOut is FALSE the first time to avoid duplicate entries */
531 /* The Gaussian norm is chosen such that the sum of the gaussian functions
532 * over the slabs is approximately 1.0 everywhere */
533 #define GAUSS_NORM 0.569917543430618
536 /* Calculate the maximum beta that leads to a gaussian larger min_gaussian,
537 * also does some checks
539 static double calc_beta_max(real min_gaussian, real slab_dist)
545 /* Actually the next two checks are already made in grompp */
548 gmx_fatal(FARGS, "Slab distance of flexible rotation groups must be >=0 !");
550 if (min_gaussian <= 0)
552 gmx_fatal(FARGS, "Cutoff value for Gaussian must be > 0. (You requested %f)");
555 /* Define the sigma value */
556 sigma = 0.7*slab_dist;
558 /* Calculate the argument for the logarithm and check that the log() result is negative or 0 */
559 arg = min_gaussian/GAUSS_NORM;
562 gmx_fatal(FARGS, "min_gaussian of flexible rotation groups must be <%g", GAUSS_NORM);
565 return sqrt(-2.0*sigma*sigma*log(min_gaussian/GAUSS_NORM));
569 static gmx_inline real calc_beta(rvec curr_x, t_rotgrp *rotg, int n)
571 return iprod(curr_x, rotg->vec) - rotg->slab_dist * n;
575 static gmx_inline real gaussian_weight(rvec curr_x, t_rotgrp *rotg, int n)
577 const real norm = GAUSS_NORM;
581 /* Define the sigma value */
582 sigma = 0.7*rotg->slab_dist;
583 /* Calculate the Gaussian value of slab n for position curr_x */
584 return norm * exp( -0.5 * sqr( calc_beta(curr_x, rotg, n)/sigma ) );
588 /* Returns the weight in a single slab, also calculates the Gaussian- and mass-
589 * weighted sum of positions for that slab */
590 static real get_slab_weight(int j, t_rotgrp *rotg, rvec xc[], real mc[], rvec *x_weighted_sum)
592 rvec curr_x; /* The position of an atom */
593 rvec curr_x_weighted; /* The gaussian-weighted position */
594 real gaussian; /* A single gaussian weight */
595 real wgauss; /* gaussian times current mass */
596 real slabweight = 0.0; /* The sum of weights in the slab */
598 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
601 erg = rotg->enfrotgrp;
602 clear_rvec(*x_weighted_sum);
605 islab = j - erg->slab_first;
607 /* Loop over all atoms in the rotation group */
608 for (i = 0; i < rotg->nat; i++)
610 copy_rvec(xc[i], curr_x);
611 gaussian = gaussian_weight(curr_x, rotg, j);
612 wgauss = gaussian * mc[i];
613 svmul(wgauss, curr_x, curr_x_weighted);
614 rvec_add(*x_weighted_sum, curr_x_weighted, *x_weighted_sum);
615 slabweight += wgauss;
616 } /* END of loop over rotation group atoms */
622 static void get_slab_centers(
623 t_rotgrp *rotg, /* The rotation group information */
624 rvec *xc, /* The rotation group positions; will
625 typically be enfrotgrp->xc, but at first call
626 it is enfrotgrp->xc_ref */
627 real *mc, /* The masses of the rotation group atoms */
628 int g, /* The number of the rotation group */
629 real time, /* Used for output only */
630 FILE *out_slabs, /* For outputting center per slab information */
631 gmx_bool bOutStep, /* Is this an output step? */
632 gmx_bool bReference) /* If this routine is called from
633 init_rot_group we need to store
634 the reference slab centers */
637 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
640 erg = rotg->enfrotgrp;
642 /* Loop over slabs */
643 for (j = erg->slab_first; j <= erg->slab_last; j++)
645 islab = j - erg->slab_first;
646 erg->slab_weights[islab] = get_slab_weight(j, rotg, xc, mc, &erg->slab_center[islab]);
648 /* We can do the calculations ONLY if there is weight in the slab! */
649 if (erg->slab_weights[islab] > WEIGHT_MIN)
651 svmul(1.0/erg->slab_weights[islab], erg->slab_center[islab], erg->slab_center[islab]);
655 /* We need to check this here, since we divide through slab_weights
656 * in the flexible low-level routines! */
657 gmx_fatal(FARGS, "Not enough weight in slab %d. Slab center cannot be determined!", j);
660 /* At first time step: save the centers of the reference structure */
663 copy_rvec(erg->slab_center[islab], erg->slab_center_ref[islab]);
665 } /* END of loop over slabs */
667 /* Output on the master */
668 if ( (NULL != out_slabs) && bOutStep)
670 fprintf(out_slabs, "%12.3e%6d", time, g);
671 for (j = erg->slab_first; j <= erg->slab_last; j++)
673 islab = j - erg->slab_first;
674 fprintf(out_slabs, "%6d%12.3e%12.3e%12.3e",
675 j, erg->slab_center[islab][XX], erg->slab_center[islab][YY], erg->slab_center[islab][ZZ]);
677 fprintf(out_slabs, "\n");
682 static void calc_rotmat(
684 real degangle, /* Angle alpha of rotation at time t in degrees */
685 matrix rotmat) /* Rotation matrix */
687 real radangle; /* Rotation angle in radians */
688 real cosa; /* cosine alpha */
689 real sina; /* sine alpha */
690 real OMcosa; /* 1 - cos(alpha) */
691 real dumxy, dumxz, dumyz; /* save computations */
692 rvec rot_vec; /* Rotate around rot_vec ... */
695 radangle = degangle * M_PI/180.0;
696 copy_rvec(vec, rot_vec );
698 /* Precompute some variables: */
699 cosa = cos(radangle);
700 sina = sin(radangle);
702 dumxy = rot_vec[XX]*rot_vec[YY]*OMcosa;
703 dumxz = rot_vec[XX]*rot_vec[ZZ]*OMcosa;
704 dumyz = rot_vec[YY]*rot_vec[ZZ]*OMcosa;
706 /* Construct the rotation matrix for this rotation group: */
708 rotmat[XX][XX] = cosa + rot_vec[XX]*rot_vec[XX]*OMcosa;
709 rotmat[YY][XX] = dumxy + rot_vec[ZZ]*sina;
710 rotmat[ZZ][XX] = dumxz - rot_vec[YY]*sina;
712 rotmat[XX][YY] = dumxy - rot_vec[ZZ]*sina;
713 rotmat[YY][YY] = cosa + rot_vec[YY]*rot_vec[YY]*OMcosa;
714 rotmat[ZZ][YY] = dumyz + rot_vec[XX]*sina;
716 rotmat[XX][ZZ] = dumxz + rot_vec[YY]*sina;
717 rotmat[YY][ZZ] = dumyz - rot_vec[XX]*sina;
718 rotmat[ZZ][ZZ] = cosa + rot_vec[ZZ]*rot_vec[ZZ]*OMcosa;
723 for (iii = 0; iii < 3; iii++)
725 for (jjj = 0; jjj < 3; jjj++)
727 fprintf(stderr, " %10.8f ", rotmat[iii][jjj]);
729 fprintf(stderr, "\n");
735 /* Calculates torque on the rotation axis tau = position x force */
736 static gmx_inline real torque(
737 rvec rotvec, /* rotation vector; MUST be normalized! */
738 rvec force, /* force */
739 rvec x, /* position of atom on which the force acts */
740 rvec pivot) /* pivot point of rotation axis */
745 /* Subtract offset */
746 rvec_sub(x, pivot, vectmp);
748 /* position x force */
749 cprod(vectmp, force, tau);
751 /* Return the part of the torque which is parallel to the rotation vector */
752 return iprod(tau, rotvec);
756 /* Right-aligned output of value with standard width */
757 static void print_aligned(FILE *fp, char *str)
759 fprintf(fp, "%12s", str);
763 /* Right-aligned output of value with standard short width */
764 static void print_aligned_short(FILE *fp, char *str)
766 fprintf(fp, "%6s", str);
770 static FILE *open_output_file(const char *fn, int steps, const char what[])
775 fp = gmx_ffopen(fn, "w");
777 fprintf(fp, "# Output of %s is written in intervals of %d time step%s.\n#\n",
778 what, steps, steps > 1 ? "s" : "");
784 /* Open output file for slab center data. Call on master only */
785 static FILE *open_slab_out(const char *fn, t_rot *rot)
792 if (rot->enfrot->Flags & MD_APPENDFILES)
794 fp = gmx_fio_fopen(fn, "a");
798 fp = open_output_file(fn, rot->nstsout, "gaussian weighted slab centers");
800 for (g = 0; g < rot->ngrp; g++)
805 fprintf(fp, "# Rotation group %d (%s), slab distance %f nm, %s.\n",
806 g, erotg_names[rotg->eType], rotg->slab_dist,
807 rotg->bMassW ? "centers of mass" : "geometrical centers");
811 fprintf(fp, "# Reference centers are listed first (t=-1).\n");
812 fprintf(fp, "# The following columns have the syntax:\n");
814 print_aligned_short(fp, "t");
815 print_aligned_short(fp, "grp");
816 /* Print legend for the first two entries only ... */
817 for (i = 0; i < 2; i++)
819 print_aligned_short(fp, "slab");
820 print_aligned(fp, "X center");
821 print_aligned(fp, "Y center");
822 print_aligned(fp, "Z center");
824 fprintf(fp, " ...\n");
832 /* Adds 'buf' to 'str' */
833 static void add_to_string(char **str, char *buf)
838 len = strlen(*str) + strlen(buf) + 1;
844 static void add_to_string_aligned(char **str, char *buf)
846 char buf_aligned[STRLEN];
848 sprintf(buf_aligned, "%12s", buf);
849 add_to_string(str, buf_aligned);
853 /* Open output file and print some general information about the rotation groups.
854 * Call on master only */
855 static FILE *open_rot_out(const char *fn, t_rot *rot, const output_env_t oenv)
860 const char **setname;
861 char buf[50], buf2[75];
862 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
864 char *LegendStr = NULL;
867 if (rot->enfrot->Flags & MD_APPENDFILES)
869 fp = gmx_fio_fopen(fn, "a");
873 fp = xvgropen(fn, "Rotation angles and energy", "Time (ps)", "angles (degrees) and energies (kJ/mol)", oenv);
874 fprintf(fp, "# Output of enforced rotation data is written in intervals of %d time step%s.\n#\n", rot->nstrout, rot->nstrout > 1 ? "s" : "");
875 fprintf(fp, "# The scalar tau is the torque (kJ/mol) in the direction of the rotation vector v.\n");
876 fprintf(fp, "# To obtain the vectorial torque, multiply tau with the group's rot_vec.\n");
877 fprintf(fp, "# For flexible groups, tau(t,n) from all slabs n have been summed in a single value tau(t) here.\n");
878 fprintf(fp, "# The torques tau(t,n) are found in the rottorque.log (-rt) output file\n");
880 for (g = 0; g < rot->ngrp; g++)
883 erg = rotg->enfrotgrp;
884 bFlex = ISFLEX(rotg);
887 fprintf(fp, "# ROTATION GROUP %d, potential type '%s':\n", g, erotg_names[rotg->eType]);
888 fprintf(fp, "# rot_massw%d %s\n", g, yesno_names[rotg->bMassW]);
889 fprintf(fp, "# rot_vec%d %12.5e %12.5e %12.5e\n", g, rotg->vec[XX], rotg->vec[YY], rotg->vec[ZZ]);
890 fprintf(fp, "# rot_rate%d %12.5e degrees/ps\n", g, rotg->rate);
891 fprintf(fp, "# rot_k%d %12.5e kJ/(mol*nm^2)\n", g, rotg->k);
892 if (rotg->eType == erotgISO || rotg->eType == erotgPM || rotg->eType == erotgRM || rotg->eType == erotgRM2)
894 fprintf(fp, "# rot_pivot%d %12.5e %12.5e %12.5e nm\n", g, rotg->pivot[XX], rotg->pivot[YY], rotg->pivot[ZZ]);
899 fprintf(fp, "# rot_slab_distance%d %f nm\n", g, rotg->slab_dist);
900 fprintf(fp, "# rot_min_gaussian%d %12.5e\n", g, rotg->min_gaussian);
903 /* Output the centers of the rotation groups for the pivot-free potentials */
904 if ((rotg->eType == erotgISOPF) || (rotg->eType == erotgPMPF) || (rotg->eType == erotgRMPF) || (rotg->eType == erotgRM2PF
905 || (rotg->eType == erotgFLEXT) || (rotg->eType == erotgFLEX2T)) )
907 fprintf(fp, "# ref. grp. %d center %12.5e %12.5e %12.5e\n", g,
908 erg->xc_ref_center[XX], erg->xc_ref_center[YY], erg->xc_ref_center[ZZ]);
910 fprintf(fp, "# grp. %d init.center %12.5e %12.5e %12.5e\n", g,
911 erg->xc_center[XX], erg->xc_center[YY], erg->xc_center[ZZ]);
914 if ( (rotg->eType == erotgRM2) || (rotg->eType == erotgFLEX2) || (rotg->eType == erotgFLEX2T) )
916 fprintf(fp, "# rot_eps%d %12.5e nm^2\n", g, rotg->eps);
918 if (erotgFitPOT == rotg->eFittype)
921 fprintf(fp, "# theta_fit%d is determined by first evaluating the potential for %d angles around theta_ref%d.\n",
922 g, rotg->PotAngle_nstep, g);
923 fprintf(fp, "# The fit angle is the one with the smallest potential. It is given as the deviation\n");
924 fprintf(fp, "# from the reference angle, i.e. if theta_ref=X and theta_fit=Y, then the angle with\n");
925 fprintf(fp, "# minimal value of the potential is X+Y. Angular resolution is %g degrees.\n", rotg->PotAngle_step);
929 /* Print a nice legend */
932 sprintf(buf, "# %6s", "time");
933 add_to_string_aligned(&LegendStr, buf);
936 snew(setname, 4*rot->ngrp);
938 for (g = 0; g < rot->ngrp; g++)
941 sprintf(buf, "theta_ref%d", g);
942 add_to_string_aligned(&LegendStr, buf);
944 sprintf(buf2, "%s (degrees)", buf);
945 setname[nsets] = gmx_strdup(buf2);
948 for (g = 0; g < rot->ngrp; g++)
951 bFlex = ISFLEX(rotg);
953 /* For flexible axis rotation we use RMSD fitting to determine the
954 * actual angle of the rotation group */
955 if (bFlex || erotgFitPOT == rotg->eFittype)
957 sprintf(buf, "theta_fit%d", g);
961 sprintf(buf, "theta_av%d", g);
963 add_to_string_aligned(&LegendStr, buf);
964 sprintf(buf2, "%s (degrees)", buf);
965 setname[nsets] = gmx_strdup(buf2);
968 sprintf(buf, "tau%d", g);
969 add_to_string_aligned(&LegendStr, buf);
970 sprintf(buf2, "%s (kJ/mol)", buf);
971 setname[nsets] = gmx_strdup(buf2);
974 sprintf(buf, "energy%d", g);
975 add_to_string_aligned(&LegendStr, buf);
976 sprintf(buf2, "%s (kJ/mol)", buf);
977 setname[nsets] = gmx_strdup(buf2);
984 xvgr_legend(fp, nsets, setname, oenv);
988 fprintf(fp, "#\n# Legend for the following data columns:\n");
989 fprintf(fp, "%s\n", LegendStr);
999 /* Call on master only */
1000 static FILE *open_angles_out(const char *fn, t_rot *rot)
1005 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1009 if (rot->enfrot->Flags & MD_APPENDFILES)
1011 fp = gmx_fio_fopen(fn, "a");
1015 /* Open output file and write some information about it's structure: */
1016 fp = open_output_file(fn, rot->nstsout, "rotation group angles");
1017 fprintf(fp, "# All angles given in degrees, time in ps.\n");
1018 for (g = 0; g < rot->ngrp; g++)
1020 rotg = &rot->grp[g];
1021 erg = rotg->enfrotgrp;
1023 /* Output for this group happens only if potential type is flexible or
1024 * if fit type is potential! */
1025 if (ISFLEX(rotg) || (erotgFitPOT == rotg->eFittype) )
1029 sprintf(buf, " slab distance %f nm, ", rotg->slab_dist);
1036 fprintf(fp, "#\n# ROTATION GROUP %d '%s',%s fit type '%s'.\n",
1037 g, erotg_names[rotg->eType], buf, erotg_fitnames[rotg->eFittype]);
1039 /* Special type of fitting using the potential minimum. This is
1040 * done for the whole group only, not for the individual slabs. */
1041 if (erotgFitPOT == rotg->eFittype)
1043 fprintf(fp, "# To obtain theta_fit%d, the potential is evaluated for %d angles around theta_ref%d\n", g, rotg->PotAngle_nstep, g);
1044 fprintf(fp, "# The fit angle in the rotation standard outfile is the one with minimal energy E(theta_fit) [kJ/mol].\n");
1048 fprintf(fp, "# Legend for the group %d data columns:\n", g);
1050 print_aligned_short(fp, "time");
1051 print_aligned_short(fp, "grp");
1052 print_aligned(fp, "theta_ref");
1054 if (erotgFitPOT == rotg->eFittype)
1056 /* Output the set of angles around the reference angle */
1057 for (i = 0; i < rotg->PotAngle_nstep; i++)
1059 sprintf(buf, "E(%g)", erg->PotAngleFit->degangle[i]);
1060 print_aligned(fp, buf);
1065 /* Output fit angle for each slab */
1066 print_aligned_short(fp, "slab");
1067 print_aligned_short(fp, "atoms");
1068 print_aligned(fp, "theta_fit");
1069 print_aligned_short(fp, "slab");
1070 print_aligned_short(fp, "atoms");
1071 print_aligned(fp, "theta_fit");
1072 fprintf(fp, " ...");
1084 /* Open torque output file and write some information about it's structure.
1085 * Call on master only */
1086 static FILE *open_torque_out(const char *fn, t_rot *rot)
1093 if (rot->enfrot->Flags & MD_APPENDFILES)
1095 fp = gmx_fio_fopen(fn, "a");
1099 fp = open_output_file(fn, rot->nstsout, "torques");
1101 for (g = 0; g < rot->ngrp; g++)
1103 rotg = &rot->grp[g];
1106 fprintf(fp, "# Rotation group %d (%s), slab distance %f nm.\n", g, erotg_names[rotg->eType], rotg->slab_dist);
1107 fprintf(fp, "# The scalar tau is the torque (kJ/mol) in the direction of the rotation vector.\n");
1108 fprintf(fp, "# To obtain the vectorial torque, multiply tau with\n");
1109 fprintf(fp, "# rot_vec%d %10.3e %10.3e %10.3e\n", g, rotg->vec[XX], rotg->vec[YY], rotg->vec[ZZ]);
1113 fprintf(fp, "# Legend for the following data columns: (tau=torque for that slab):\n");
1115 print_aligned_short(fp, "t");
1116 print_aligned_short(fp, "grp");
1117 print_aligned_short(fp, "slab");
1118 print_aligned(fp, "tau");
1119 print_aligned_short(fp, "slab");
1120 print_aligned(fp, "tau");
1121 fprintf(fp, " ...\n");
1129 static void swap_val(double* vec, int i, int j)
1131 double tmp = vec[j];
1139 static void swap_col(double **mat, int i, int j)
1141 double tmp[3] = {mat[0][j], mat[1][j], mat[2][j]};
1144 mat[0][j] = mat[0][i];
1145 mat[1][j] = mat[1][i];
1146 mat[2][j] = mat[2][i];
1154 /* Eigenvectors are stored in columns of eigen_vec */
1155 static void diagonalize_symmetric(
1163 jacobi(matrix, 3, eigenval, eigen_vec, &n_rot);
1165 /* sort in ascending order */
1166 if (eigenval[0] > eigenval[1])
1168 swap_val(eigenval, 0, 1);
1169 swap_col(eigen_vec, 0, 1);
1171 if (eigenval[1] > eigenval[2])
1173 swap_val(eigenval, 1, 2);
1174 swap_col(eigen_vec, 1, 2);
1176 if (eigenval[0] > eigenval[1])
1178 swap_val(eigenval, 0, 1);
1179 swap_col(eigen_vec, 0, 1);
1184 static void align_with_z(
1185 rvec* s, /* Structure to align */
1190 rvec zet = {0.0, 0.0, 1.0};
1191 rvec rot_axis = {0.0, 0.0, 0.0};
1192 rvec *rotated_str = NULL;
1198 snew(rotated_str, natoms);
1200 /* Normalize the axis */
1201 ooanorm = 1.0/norm(axis);
1202 svmul(ooanorm, axis, axis);
1204 /* Calculate the angle for the fitting procedure */
1205 cprod(axis, zet, rot_axis);
1206 angle = acos(axis[2]);
1212 /* Calculate the rotation matrix */
1213 calc_rotmat(rot_axis, angle*180.0/M_PI, rotmat);
1215 /* Apply the rotation matrix to s */
1216 for (i = 0; i < natoms; i++)
1218 for (j = 0; j < 3; j++)
1220 for (k = 0; k < 3; k++)
1222 rotated_str[i][j] += rotmat[j][k]*s[i][k];
1227 /* Rewrite the rotated structure to s */
1228 for (i = 0; i < natoms; i++)
1230 for (j = 0; j < 3; j++)
1232 s[i][j] = rotated_str[i][j];
1240 static void calc_correl_matrix(rvec* Xstr, rvec* Ystr, double** Rmat, int natoms)
1245 for (i = 0; i < 3; i++)
1247 for (j = 0; j < 3; j++)
1253 for (i = 0; i < 3; i++)
1255 for (j = 0; j < 3; j++)
1257 for (k = 0; k < natoms; k++)
1259 Rmat[i][j] += Ystr[k][i] * Xstr[k][j];
1266 static void weigh_coords(rvec* str, real* weight, int natoms)
1271 for (i = 0; i < natoms; i++)
1273 for (j = 0; j < 3; j++)
1275 str[i][j] *= sqrt(weight[i]);
1281 static real opt_angle_analytic(
1291 rvec *ref_s_1 = NULL;
1292 rvec *act_s_1 = NULL;
1294 double **Rmat, **RtR, **eigvec;
1296 double V[3][3], WS[3][3];
1297 double rot_matrix[3][3];
1301 /* Do not change the original coordinates */
1302 snew(ref_s_1, natoms);
1303 snew(act_s_1, natoms);
1304 for (i = 0; i < natoms; i++)
1306 copy_rvec(ref_s[i], ref_s_1[i]);
1307 copy_rvec(act_s[i], act_s_1[i]);
1310 /* Translate the structures to the origin */
1311 shift[XX] = -ref_com[XX];
1312 shift[YY] = -ref_com[YY];
1313 shift[ZZ] = -ref_com[ZZ];
1314 translate_x(ref_s_1, natoms, shift);
1316 shift[XX] = -act_com[XX];
1317 shift[YY] = -act_com[YY];
1318 shift[ZZ] = -act_com[ZZ];
1319 translate_x(act_s_1, natoms, shift);
1321 /* Align rotation axis with z */
1322 align_with_z(ref_s_1, natoms, axis);
1323 align_with_z(act_s_1, natoms, axis);
1325 /* Correlation matrix */
1326 Rmat = allocate_square_matrix(3);
1328 for (i = 0; i < natoms; i++)
1330 ref_s_1[i][2] = 0.0;
1331 act_s_1[i][2] = 0.0;
1334 /* Weight positions with sqrt(weight) */
1337 weigh_coords(ref_s_1, weight, natoms);
1338 weigh_coords(act_s_1, weight, natoms);
1341 /* Calculate correlation matrices R=YXt (X=ref_s; Y=act_s) */
1342 calc_correl_matrix(ref_s_1, act_s_1, Rmat, natoms);
1345 RtR = allocate_square_matrix(3);
1346 for (i = 0; i < 3; i++)
1348 for (j = 0; j < 3; j++)
1350 for (k = 0; k < 3; k++)
1352 RtR[i][j] += Rmat[k][i] * Rmat[k][j];
1356 /* Diagonalize RtR */
1358 for (i = 0; i < 3; i++)
1363 diagonalize_symmetric(RtR, eigvec, eigval);
1364 swap_col(eigvec, 0, 1);
1365 swap_col(eigvec, 1, 2);
1366 swap_val(eigval, 0, 1);
1367 swap_val(eigval, 1, 2);
1370 for (i = 0; i < 3; i++)
1372 for (j = 0; j < 3; j++)
1379 for (i = 0; i < 2; i++)
1381 for (j = 0; j < 2; j++)
1383 WS[i][j] = eigvec[i][j] / sqrt(eigval[j]);
1387 for (i = 0; i < 3; i++)
1389 for (j = 0; j < 3; j++)
1391 for (k = 0; k < 3; k++)
1393 V[i][j] += Rmat[i][k]*WS[k][j];
1397 free_square_matrix(Rmat, 3);
1399 /* Calculate optimal rotation matrix */
1400 for (i = 0; i < 3; i++)
1402 for (j = 0; j < 3; j++)
1404 rot_matrix[i][j] = 0.0;
1408 for (i = 0; i < 3; i++)
1410 for (j = 0; j < 3; j++)
1412 for (k = 0; k < 3; k++)
1414 rot_matrix[i][j] += eigvec[i][k]*V[j][k];
1418 rot_matrix[2][2] = 1.0;
1420 /* In some cases abs(rot_matrix[0][0]) can be slighly larger
1421 * than unity due to numerical inacurracies. To be able to calculate
1422 * the acos function, we put these values back in range. */
1423 if (rot_matrix[0][0] > 1.0)
1425 rot_matrix[0][0] = 1.0;
1427 else if (rot_matrix[0][0] < -1.0)
1429 rot_matrix[0][0] = -1.0;
1432 /* Determine the optimal rotation angle: */
1433 opt_angle = (-1.0)*acos(rot_matrix[0][0])*180.0/M_PI;
1434 if (rot_matrix[0][1] < 0.0)
1436 opt_angle = (-1.0)*opt_angle;
1439 /* Give back some memory */
1440 free_square_matrix(RtR, 3);
1443 for (i = 0; i < 3; i++)
1449 return (real) opt_angle;
1453 /* Determine angle of the group by RMSD fit to the reference */
1454 /* Not parallelized, call this routine only on the master */
1455 static real flex_fit_angle(t_rotgrp *rotg)
1458 rvec *fitcoords = NULL;
1459 rvec center; /* Center of positions passed to the fit routine */
1460 real fitangle; /* Angle of the rotation group derived by fitting */
1463 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1466 erg = rotg->enfrotgrp;
1468 /* Get the center of the rotation group.
1469 * Note, again, erg->xc has been sorted in do_flexible */
1470 get_center(erg->xc, erg->mc_sorted, rotg->nat, center);
1472 /* === Determine the optimal fit angle for the rotation group === */
1473 if (rotg->eFittype == erotgFitNORM)
1475 /* Normalize every position to it's reference length */
1476 for (i = 0; i < rotg->nat; i++)
1478 /* Put the center of the positions into the origin */
1479 rvec_sub(erg->xc[i], center, coord);
1480 /* Determine the scaling factor for the length: */
1481 scal = erg->xc_ref_length[erg->xc_sortind[i]] / norm(coord);
1482 /* Get position, multiply with the scaling factor and save */
1483 svmul(scal, coord, erg->xc_norm[i]);
1485 fitcoords = erg->xc_norm;
1489 fitcoords = erg->xc;
1491 /* From the point of view of the current positions, the reference has rotated
1492 * backwards. Since we output the angle relative to the fixed reference,
1493 * we need the minus sign. */
1494 fitangle = -opt_angle_analytic(erg->xc_ref_sorted, fitcoords, erg->mc_sorted,
1495 rotg->nat, erg->xc_ref_center, center, rotg->vec);
1501 /* Determine actual angle of each slab by RMSD fit to the reference */
1502 /* Not parallelized, call this routine only on the master */
1503 static void flex_fit_angle_perslab(
1510 int i, l, n, islab, ind;
1512 rvec act_center; /* Center of actual positions that are passed to the fit routine */
1513 rvec ref_center; /* Same for the reference positions */
1514 real fitangle; /* Angle of a slab derived from an RMSD fit to
1515 * the reference structure at t=0 */
1517 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1518 real OOm_av; /* 1/average_mass of a rotation group atom */
1519 real m_rel; /* Relative mass of a rotation group atom */
1522 erg = rotg->enfrotgrp;
1524 /* Average mass of a rotation group atom: */
1525 OOm_av = erg->invmass*rotg->nat;
1527 /**********************************/
1528 /* First collect the data we need */
1529 /**********************************/
1531 /* Collect the data for the individual slabs */
1532 for (n = erg->slab_first; n <= erg->slab_last; n++)
1534 islab = n - erg->slab_first; /* slab index */
1535 sd = &(rotg->enfrotgrp->slab_data[islab]);
1536 sd->nat = erg->lastatom[islab]-erg->firstatom[islab]+1;
1539 /* Loop over the relevant atoms in the slab */
1540 for (l = erg->firstatom[islab]; l <= erg->lastatom[islab]; l++)
1542 /* Current position of this atom: x[ii][XX/YY/ZZ] */
1543 copy_rvec(erg->xc[l], curr_x);
1545 /* The (unrotated) reference position of this atom is copied to ref_x.
1546 * Beware, the xc coords have been sorted in do_flexible */
1547 copy_rvec(erg->xc_ref_sorted[l], ref_x);
1549 /* Save data for doing angular RMSD fit later */
1550 /* Save the current atom position */
1551 copy_rvec(curr_x, sd->x[ind]);
1552 /* Save the corresponding reference position */
1553 copy_rvec(ref_x, sd->ref[ind]);
1555 /* Maybe also mass-weighting was requested. If yes, additionally
1556 * multiply the weights with the relative mass of the atom. If not,
1557 * multiply with unity. */
1558 m_rel = erg->mc_sorted[l]*OOm_av;
1560 /* Save the weight for this atom in this slab */
1561 sd->weight[ind] = gaussian_weight(curr_x, rotg, n) * m_rel;
1563 /* Next atom in this slab */
1568 /******************************/
1569 /* Now do the fit calculation */
1570 /******************************/
1572 fprintf(fp, "%12.3e%6d%12.3f", t, g, degangle);
1574 /* === Now do RMSD fitting for each slab === */
1575 /* We require at least SLAB_MIN_ATOMS in a slab, such that the fit makes sense. */
1576 #define SLAB_MIN_ATOMS 4
1578 for (n = erg->slab_first; n <= erg->slab_last; n++)
1580 islab = n - erg->slab_first; /* slab index */
1581 sd = &(rotg->enfrotgrp->slab_data[islab]);
1582 if (sd->nat >= SLAB_MIN_ATOMS)
1584 /* Get the center of the slabs reference and current positions */
1585 get_center(sd->ref, sd->weight, sd->nat, ref_center);
1586 get_center(sd->x, sd->weight, sd->nat, act_center);
1587 if (rotg->eFittype == erotgFitNORM)
1589 /* Normalize every position to it's reference length
1590 * prior to performing the fit */
1591 for (i = 0; i < sd->nat; i++) /* Center */
1593 rvec_dec(sd->ref[i], ref_center);
1594 rvec_dec(sd->x[i], act_center);
1595 /* Normalize x_i such that it gets the same length as ref_i */
1596 svmul( norm(sd->ref[i])/norm(sd->x[i]), sd->x[i], sd->x[i] );
1598 /* We already subtracted the centers */
1599 clear_rvec(ref_center);
1600 clear_rvec(act_center);
1602 fitangle = -opt_angle_analytic(sd->ref, sd->x, sd->weight, sd->nat,
1603 ref_center, act_center, rotg->vec);
1604 fprintf(fp, "%6d%6d%12.3f", n, sd->nat, fitangle);
1609 #undef SLAB_MIN_ATOMS
1613 /* Shift x with is */
1614 static gmx_inline void shift_single_coord(matrix box, rvec x, const ivec is)
1625 x[XX] += tx*box[XX][XX]+ty*box[YY][XX]+tz*box[ZZ][XX];
1626 x[YY] += ty*box[YY][YY]+tz*box[ZZ][YY];
1627 x[ZZ] += tz*box[ZZ][ZZ];
1631 x[XX] += tx*box[XX][XX];
1632 x[YY] += ty*box[YY][YY];
1633 x[ZZ] += tz*box[ZZ][ZZ];
1638 /* Determine the 'home' slab of this atom which is the
1639 * slab with the highest Gaussian weight of all */
1640 #define round(a) (int)(a+0.5)
1641 static gmx_inline int get_homeslab(
1642 rvec curr_x, /* The position for which the home slab shall be determined */
1643 rvec rotvec, /* The rotation vector */
1644 real slabdist) /* The slab distance */
1649 /* The distance of the atom to the coordinate center (where the
1650 * slab with index 0) is */
1651 dist = iprod(rotvec, curr_x);
1653 return round(dist / slabdist);
1657 /* For a local atom determine the relevant slabs, i.e. slabs in
1658 * which the gaussian is larger than min_gaussian
1660 static int get_single_atom_gaussians(
1667 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1670 erg = rotg->enfrotgrp;
1672 /* Determine the 'home' slab of this atom: */
1673 homeslab = get_homeslab(curr_x, rotg->vec, rotg->slab_dist);
1675 /* First determine the weight in the atoms home slab: */
1676 g = gaussian_weight(curr_x, rotg, homeslab);
1678 erg->gn_atom[count] = g;
1679 erg->gn_slabind[count] = homeslab;
1683 /* Determine the max slab */
1685 while (g > rotg->min_gaussian)
1688 g = gaussian_weight(curr_x, rotg, slab);
1689 erg->gn_slabind[count] = slab;
1690 erg->gn_atom[count] = g;
1695 /* Determine the min slab */
1700 g = gaussian_weight(curr_x, rotg, slab);
1701 erg->gn_slabind[count] = slab;
1702 erg->gn_atom[count] = g;
1705 while (g > rotg->min_gaussian);
1712 static void flex2_precalc_inner_sum(t_rotgrp *rotg)
1715 rvec xi; /* positions in the i-sum */
1716 rvec xcn, ycn; /* the current and the reference slab centers */
1719 rvec rin; /* Helper variables */
1722 real OOpsii, OOpsiistar;
1723 real sin_rin; /* s_ii.r_ii */
1724 rvec s_in, tmpvec, tmpvec2;
1725 real mi, wi; /* Mass-weighting of the positions */
1727 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1730 erg = rotg->enfrotgrp;
1731 N_M = rotg->nat * erg->invmass;
1733 /* Loop over all slabs that contain something */
1734 for (n = erg->slab_first; n <= erg->slab_last; n++)
1736 islab = n - erg->slab_first; /* slab index */
1738 /* The current center of this slab is saved in xcn: */
1739 copy_rvec(erg->slab_center[islab], xcn);
1740 /* ... and the reference center in ycn: */
1741 copy_rvec(erg->slab_center_ref[islab+erg->slab_buffer], ycn);
1743 /*** D. Calculate the whole inner sum used for second and third sum */
1744 /* For slab n, we need to loop over all atoms i again. Since we sorted
1745 * the atoms with respect to the rotation vector, we know that it is sufficient
1746 * to calculate from firstatom to lastatom only. All other contributions will
1748 clear_rvec(innersumvec);
1749 for (i = erg->firstatom[islab]; i <= erg->lastatom[islab]; i++)
1751 /* Coordinate xi of this atom */
1752 copy_rvec(erg->xc[i], xi);
1755 gaussian_xi = gaussian_weight(xi, rotg, n);
1756 mi = erg->mc_sorted[i]; /* need the sorted mass here */
1760 copy_rvec(erg->xc_ref_sorted[i], yi0); /* Reference position yi0 */
1761 rvec_sub(yi0, ycn, tmpvec2); /* tmpvec2 = yi0 - ycn */
1762 mvmul(erg->rotmat, tmpvec2, rin); /* rin = Omega.(yi0 - ycn) */
1764 /* Calculate psi_i* and sin */
1765 rvec_sub(xi, xcn, tmpvec2); /* tmpvec2 = xi - xcn */
1766 cprod(rotg->vec, tmpvec2, tmpvec); /* tmpvec = v x (xi - xcn) */
1767 OOpsiistar = norm2(tmpvec)+rotg->eps; /* OOpsii* = 1/psii* = |v x (xi-xcn)|^2 + eps */
1768 OOpsii = norm(tmpvec); /* OOpsii = 1 / psii = |v x (xi - xcn)| */
1770 /* * v x (xi - xcn) */
1771 unitv(tmpvec, s_in); /* sin = ---------------- */
1772 /* |v x (xi - xcn)| */
1774 sin_rin = iprod(s_in, rin); /* sin_rin = sin . rin */
1776 /* Now the whole sum */
1777 fac = OOpsii/OOpsiistar;
1778 svmul(fac, rin, tmpvec);
1779 fac2 = fac*fac*OOpsii;
1780 svmul(fac2*sin_rin, s_in, tmpvec2);
1781 rvec_dec(tmpvec, tmpvec2);
1783 svmul(wi*gaussian_xi*sin_rin, tmpvec, tmpvec2);
1785 rvec_inc(innersumvec, tmpvec2);
1786 } /* now we have the inner sum, used both for sum2 and sum3 */
1788 /* Save it to be used in do_flex2_lowlevel */
1789 copy_rvec(innersumvec, erg->slab_innersumvec[islab]);
1790 } /* END of loop over slabs */
1794 static void flex_precalc_inner_sum(t_rotgrp *rotg)
1797 rvec xi; /* position */
1798 rvec xcn, ycn; /* the current and the reference slab centers */
1799 rvec qin, rin; /* q_i^n and r_i^n */
1802 rvec innersumvec; /* Inner part of sum_n2 */
1803 real gaussian_xi; /* Gaussian weight gn(xi) */
1804 real mi, wi; /* Mass-weighting of the positions */
1807 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1810 erg = rotg->enfrotgrp;
1811 N_M = rotg->nat * erg->invmass;
1813 /* Loop over all slabs that contain something */
1814 for (n = erg->slab_first; n <= erg->slab_last; n++)
1816 islab = n - erg->slab_first; /* slab index */
1818 /* The current center of this slab is saved in xcn: */
1819 copy_rvec(erg->slab_center[islab], xcn);
1820 /* ... and the reference center in ycn: */
1821 copy_rvec(erg->slab_center_ref[islab+erg->slab_buffer], ycn);
1823 /* For slab n, we need to loop over all atoms i again. Since we sorted
1824 * the atoms with respect to the rotation vector, we know that it is sufficient
1825 * to calculate from firstatom to lastatom only. All other contributions will
1827 clear_rvec(innersumvec);
1828 for (i = erg->firstatom[islab]; i <= erg->lastatom[islab]; i++)
1830 /* Coordinate xi of this atom */
1831 copy_rvec(erg->xc[i], xi);
1834 gaussian_xi = gaussian_weight(xi, rotg, n);
1835 mi = erg->mc_sorted[i]; /* need the sorted mass here */
1838 /* Calculate rin and qin */
1839 rvec_sub(erg->xc_ref_sorted[i], ycn, tmpvec); /* tmpvec = yi0-ycn */
1840 mvmul(erg->rotmat, tmpvec, rin); /* rin = Omega.(yi0 - ycn) */
1841 cprod(rotg->vec, rin, tmpvec); /* tmpvec = v x Omega*(yi0-ycn) */
1843 /* * v x Omega*(yi0-ycn) */
1844 unitv(tmpvec, qin); /* qin = --------------------- */
1845 /* |v x Omega*(yi0-ycn)| */
1848 rvec_sub(xi, xcn, tmpvec); /* tmpvec = xi-xcn */
1849 bin = iprod(qin, tmpvec); /* bin = qin*(xi-xcn) */
1851 svmul(wi*gaussian_xi*bin, qin, tmpvec);
1853 /* Add this contribution to the inner sum: */
1854 rvec_add(innersumvec, tmpvec, innersumvec);
1855 } /* now we have the inner sum vector S^n for this slab */
1856 /* Save it to be used in do_flex_lowlevel */
1857 copy_rvec(innersumvec, erg->slab_innersumvec[islab]);
1862 static real do_flex2_lowlevel(
1864 real sigma, /* The Gaussian width sigma */
1866 gmx_bool bOutstepRot,
1867 gmx_bool bOutstepSlab,
1870 int count, ic, ii, j, m, n, islab, iigrp, ifit;
1871 rvec xj; /* position in the i-sum */
1872 rvec yj0; /* the reference position in the j-sum */
1873 rvec xcn, ycn; /* the current and the reference slab centers */
1874 real V; /* This node's part of the rotation pot. energy */
1875 real gaussian_xj; /* Gaussian weight */
1878 real numerator, fit_numerator;
1879 rvec rjn, fit_rjn; /* Helper variables */
1882 real OOpsij, OOpsijstar;
1883 real OOsigma2; /* 1/(sigma^2) */
1886 rvec sjn, tmpvec, tmpvec2, yj0_ycn;
1887 rvec sum1vec_part, sum1vec, sum2vec_part, sum2vec, sum3vec, sum4vec, innersumvec;
1889 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
1890 real mj, wj; /* Mass-weighting of the positions */
1892 real Wjn; /* g_n(x_j) m_j / Mjn */
1893 gmx_bool bCalcPotFit;
1895 /* To calculate the torque per slab */
1896 rvec slab_force; /* Single force from slab n on one atom */
1897 rvec slab_sum1vec_part;
1898 real slab_sum3part, slab_sum4part;
1899 rvec slab_sum1vec, slab_sum2vec, slab_sum3vec, slab_sum4vec;
1902 erg = rotg->enfrotgrp;
1904 /* Pre-calculate the inner sums, so that we do not have to calculate
1905 * them again for every atom */
1906 flex2_precalc_inner_sum(rotg);
1908 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == rotg->eFittype);
1910 /********************************************************/
1911 /* Main loop over all local atoms of the rotation group */
1912 /********************************************************/
1913 N_M = rotg->nat * erg->invmass;
1915 OOsigma2 = 1.0 / (sigma*sigma);
1916 for (j = 0; j < erg->nat_loc; j++)
1918 /* Local index of a rotation group atom */
1919 ii = erg->ind_loc[j];
1920 /* Position of this atom in the collective array */
1921 iigrp = erg->xc_ref_ind[j];
1922 /* Mass-weighting */
1923 mj = erg->mc[iigrp]; /* need the unsorted mass here */
1926 /* Current position of this atom: x[ii][XX/YY/ZZ]
1927 * Note that erg->xc_center contains the center of mass in case the flex2-t
1928 * potential was chosen. For the flex2 potential erg->xc_center must be
1930 rvec_sub(x[ii], erg->xc_center, xj);
1932 /* Shift this atom such that it is near its reference */
1933 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
1935 /* Determine the slabs to loop over, i.e. the ones with contributions
1936 * larger than min_gaussian */
1937 count = get_single_atom_gaussians(xj, rotg);
1939 clear_rvec(sum1vec_part);
1940 clear_rvec(sum2vec_part);
1943 /* Loop over the relevant slabs for this atom */
1944 for (ic = 0; ic < count; ic++)
1946 n = erg->gn_slabind[ic];
1948 /* Get the precomputed Gaussian value of curr_slab for curr_x */
1949 gaussian_xj = erg->gn_atom[ic];
1951 islab = n - erg->slab_first; /* slab index */
1953 /* The (unrotated) reference position of this atom is copied to yj0: */
1954 copy_rvec(rotg->x_ref[iigrp], yj0);
1956 beta = calc_beta(xj, rotg, n);
1958 /* The current center of this slab is saved in xcn: */
1959 copy_rvec(erg->slab_center[islab], xcn);
1960 /* ... and the reference center in ycn: */
1961 copy_rvec(erg->slab_center_ref[islab+erg->slab_buffer], ycn);
1963 rvec_sub(yj0, ycn, yj0_ycn); /* yj0_ycn = yj0 - ycn */
1966 mvmul(erg->rotmat, yj0_ycn, rjn); /* rjn = Omega.(yj0 - ycn) */
1968 /* Subtract the slab center from xj */
1969 rvec_sub(xj, xcn, tmpvec2); /* tmpvec2 = xj - xcn */
1971 /* In rare cases, when an atom position coincides with a slab center
1972 * (tmpvec2 == 0) we cannot compute the vector product for sjn.
1973 * However, since the atom is located directly on the pivot, this
1974 * slab's contribution to the force on that atom will be zero
1975 * anyway. Therefore, we directly move on to the next slab. */
1976 if (gmx_numzero(norm(tmpvec2))) /* 0 == norm(xj - xcn) */
1982 cprod(rotg->vec, tmpvec2, tmpvec); /* tmpvec = v x (xj - xcn) */
1984 OOpsijstar = norm2(tmpvec)+rotg->eps; /* OOpsij* = 1/psij* = |v x (xj-xcn)|^2 + eps */
1986 numerator = sqr(iprod(tmpvec, rjn));
1988 /*********************************/
1989 /* Add to the rotation potential */
1990 /*********************************/
1991 V += 0.5*rotg->k*wj*gaussian_xj*numerator/OOpsijstar;
1993 /* If requested, also calculate the potential for a set of angles
1994 * near the current reference angle */
1997 for (ifit = 0; ifit < rotg->PotAngle_nstep; ifit++)
1999 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_ycn, fit_rjn);
2000 fit_numerator = sqr(iprod(tmpvec, fit_rjn));
2001 erg->PotAngleFit->V[ifit] += 0.5*rotg->k*wj*gaussian_xj*fit_numerator/OOpsijstar;
2005 /*************************************/
2006 /* Now calculate the force on atom j */
2007 /*************************************/
2009 OOpsij = norm(tmpvec); /* OOpsij = 1 / psij = |v x (xj - xcn)| */
2011 /* * v x (xj - xcn) */
2012 unitv(tmpvec, sjn); /* sjn = ---------------- */
2013 /* |v x (xj - xcn)| */
2015 sjn_rjn = iprod(sjn, rjn); /* sjn_rjn = sjn . rjn */
2018 /*** A. Calculate the first of the four sum terms: ****************/
2019 fac = OOpsij/OOpsijstar;
2020 svmul(fac, rjn, tmpvec);
2021 fac2 = fac*fac*OOpsij;
2022 svmul(fac2*sjn_rjn, sjn, tmpvec2);
2023 rvec_dec(tmpvec, tmpvec2);
2024 fac2 = wj*gaussian_xj; /* also needed for sum4 */
2025 svmul(fac2*sjn_rjn, tmpvec, slab_sum1vec_part);
2026 /********************/
2027 /*** Add to sum1: ***/
2028 /********************/
2029 rvec_inc(sum1vec_part, slab_sum1vec_part); /* sum1 still needs to vector multiplied with v */
2031 /*** B. Calculate the forth of the four sum terms: ****************/
2032 betasigpsi = beta*OOsigma2*OOpsij; /* this is also needed for sum3 */
2033 /********************/
2034 /*** Add to sum4: ***/
2035 /********************/
2036 slab_sum4part = fac2*betasigpsi*fac*sjn_rjn*sjn_rjn; /* Note that fac is still valid from above */
2037 sum4 += slab_sum4part;
2039 /*** C. Calculate Wjn for second and third sum */
2040 /* Note that we can safely divide by slab_weights since we check in
2041 * get_slab_centers that it is non-zero. */
2042 Wjn = gaussian_xj*mj/erg->slab_weights[islab];
2044 /* We already have precalculated the inner sum for slab n */
2045 copy_rvec(erg->slab_innersumvec[islab], innersumvec);
2047 /* Weigh the inner sum vector with Wjn */
2048 svmul(Wjn, innersumvec, innersumvec);
2050 /*** E. Calculate the second of the four sum terms: */
2051 /********************/
2052 /*** Add to sum2: ***/
2053 /********************/
2054 rvec_inc(sum2vec_part, innersumvec); /* sum2 still needs to be vector crossproduct'ed with v */
2056 /*** F. Calculate the third of the four sum terms: */
2057 slab_sum3part = betasigpsi * iprod(sjn, innersumvec);
2058 sum3 += slab_sum3part; /* still needs to be multiplied with v */
2060 /*** G. Calculate the torque on the local slab's axis: */
2064 cprod(slab_sum1vec_part, rotg->vec, slab_sum1vec);
2066 cprod(innersumvec, rotg->vec, slab_sum2vec);
2068 svmul(slab_sum3part, rotg->vec, slab_sum3vec);
2070 svmul(slab_sum4part, rotg->vec, slab_sum4vec);
2072 /* The force on atom ii from slab n only: */
2073 for (m = 0; m < DIM; m++)
2075 slab_force[m] = rotg->k * (-slab_sum1vec[m] + slab_sum2vec[m] - slab_sum3vec[m] + 0.5*slab_sum4vec[m]);
2078 erg->slab_torque_v[islab] += torque(rotg->vec, slab_force, xj, xcn);
2080 } /* END of loop over slabs */
2082 /* Construct the four individual parts of the vector sum: */
2083 cprod(sum1vec_part, rotg->vec, sum1vec); /* sum1vec = { } x v */
2084 cprod(sum2vec_part, rotg->vec, sum2vec); /* sum2vec = { } x v */
2085 svmul(sum3, rotg->vec, sum3vec); /* sum3vec = { } . v */
2086 svmul(sum4, rotg->vec, sum4vec); /* sum4vec = { } . v */
2088 /* Store the additional force so that it can be added to the force
2089 * array after the normal forces have been evaluated */
2090 for (m = 0; m < DIM; m++)
2092 erg->f_rot_loc[j][m] = rotg->k * (-sum1vec[m] + sum2vec[m] - sum3vec[m] + 0.5*sum4vec[m]);
2096 fprintf(stderr, "sum1: %15.8f %15.8f %15.8f\n", -rotg->k*sum1vec[XX], -rotg->k*sum1vec[YY], -rotg->k*sum1vec[ZZ]);
2097 fprintf(stderr, "sum2: %15.8f %15.8f %15.8f\n", rotg->k*sum2vec[XX], rotg->k*sum2vec[YY], rotg->k*sum2vec[ZZ]);
2098 fprintf(stderr, "sum3: %15.8f %15.8f %15.8f\n", -rotg->k*sum3vec[XX], -rotg->k*sum3vec[YY], -rotg->k*sum3vec[ZZ]);
2099 fprintf(stderr, "sum4: %15.8f %15.8f %15.8f\n", 0.5*rotg->k*sum4vec[XX], 0.5*rotg->k*sum4vec[YY], 0.5*rotg->k*sum4vec[ZZ]);
2104 } /* END of loop over local atoms */
2110 static real do_flex_lowlevel(
2112 real sigma, /* The Gaussian width sigma */
2114 gmx_bool bOutstepRot,
2115 gmx_bool bOutstepSlab,
2118 int count, ic, ifit, ii, j, m, n, islab, iigrp;
2119 rvec xj, yj0; /* current and reference position */
2120 rvec xcn, ycn; /* the current and the reference slab centers */
2121 rvec yj0_ycn; /* yj0 - ycn */
2122 rvec xj_xcn; /* xj - xcn */
2123 rvec qjn, fit_qjn; /* q_i^n */
2124 rvec sum_n1, sum_n2; /* Two contributions to the rotation force */
2125 rvec innersumvec; /* Inner part of sum_n2 */
2127 rvec force_n; /* Single force from slab n on one atom */
2128 rvec force_n1, force_n2; /* First and second part of force_n */
2129 rvec tmpvec, tmpvec2, tmp_f; /* Helper variables */
2130 real V; /* The rotation potential energy */
2131 real OOsigma2; /* 1/(sigma^2) */
2132 real beta; /* beta_n(xj) */
2133 real bjn, fit_bjn; /* b_j^n */
2134 real gaussian_xj; /* Gaussian weight gn(xj) */
2135 real betan_xj_sigma2;
2136 real mj, wj; /* Mass-weighting of the positions */
2138 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2139 gmx_bool bCalcPotFit;
2142 erg = rotg->enfrotgrp;
2144 /* Pre-calculate the inner sums, so that we do not have to calculate
2145 * them again for every atom */
2146 flex_precalc_inner_sum(rotg);
2148 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == rotg->eFittype);
2150 /********************************************************/
2151 /* Main loop over all local atoms of the rotation group */
2152 /********************************************************/
2153 OOsigma2 = 1.0/(sigma*sigma);
2154 N_M = rotg->nat * erg->invmass;
2156 for (j = 0; j < erg->nat_loc; j++)
2158 /* Local index of a rotation group atom */
2159 ii = erg->ind_loc[j];
2160 /* Position of this atom in the collective array */
2161 iigrp = erg->xc_ref_ind[j];
2162 /* Mass-weighting */
2163 mj = erg->mc[iigrp]; /* need the unsorted mass here */
2166 /* Current position of this atom: x[ii][XX/YY/ZZ]
2167 * Note that erg->xc_center contains the center of mass in case the flex-t
2168 * potential was chosen. For the flex potential erg->xc_center must be
2170 rvec_sub(x[ii], erg->xc_center, xj);
2172 /* Shift this atom such that it is near its reference */
2173 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
2175 /* Determine the slabs to loop over, i.e. the ones with contributions
2176 * larger than min_gaussian */
2177 count = get_single_atom_gaussians(xj, rotg);
2182 /* Loop over the relevant slabs for this atom */
2183 for (ic = 0; ic < count; ic++)
2185 n = erg->gn_slabind[ic];
2187 /* Get the precomputed Gaussian for xj in slab n */
2188 gaussian_xj = erg->gn_atom[ic];
2190 islab = n - erg->slab_first; /* slab index */
2192 /* The (unrotated) reference position of this atom is saved in yj0: */
2193 copy_rvec(rotg->x_ref[iigrp], yj0);
2195 beta = calc_beta(xj, rotg, n);
2197 /* The current center of this slab is saved in xcn: */
2198 copy_rvec(erg->slab_center[islab], xcn);
2199 /* ... and the reference center in ycn: */
2200 copy_rvec(erg->slab_center_ref[islab+erg->slab_buffer], ycn);
2202 rvec_sub(yj0, ycn, yj0_ycn); /* yj0_ycn = yj0 - ycn */
2204 /* In rare cases, when an atom position coincides with a reference slab
2205 * center (yj0_ycn == 0) we cannot compute the normal vector qjn.
2206 * However, since the atom is located directly on the pivot, this
2207 * slab's contribution to the force on that atom will be zero
2208 * anyway. Therefore, we directly move on to the next slab. */
2209 if (gmx_numzero(norm(yj0_ycn))) /* 0 == norm(yj0 - ycn) */
2215 mvmul(erg->rotmat, yj0_ycn, tmpvec2); /* tmpvec2= Omega.(yj0-ycn) */
2217 /* Subtract the slab center from xj */
2218 rvec_sub(xj, xcn, xj_xcn); /* xj_xcn = xj - xcn */
2221 cprod(rotg->vec, tmpvec2, tmpvec); /* tmpvec= v x Omega.(yj0-ycn) */
2223 /* * v x Omega.(yj0-ycn) */
2224 unitv(tmpvec, qjn); /* qjn = --------------------- */
2225 /* |v x Omega.(yj0-ycn)| */
2227 bjn = iprod(qjn, xj_xcn); /* bjn = qjn * (xj - xcn) */
2229 /*********************************/
2230 /* Add to the rotation potential */
2231 /*********************************/
2232 V += 0.5*rotg->k*wj*gaussian_xj*sqr(bjn);
2234 /* If requested, also calculate the potential for a set of angles
2235 * near the current reference angle */
2238 for (ifit = 0; ifit < rotg->PotAngle_nstep; ifit++)
2240 /* As above calculate Omega.(yj0-ycn), now for the other angles */
2241 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_ycn, tmpvec2); /* tmpvec2= Omega.(yj0-ycn) */
2242 /* As above calculate qjn */
2243 cprod(rotg->vec, tmpvec2, tmpvec); /* tmpvec= v x Omega.(yj0-ycn) */
2244 /* * v x Omega.(yj0-ycn) */
2245 unitv(tmpvec, fit_qjn); /* fit_qjn = --------------------- */
2246 /* |v x Omega.(yj0-ycn)| */
2247 fit_bjn = iprod(fit_qjn, xj_xcn); /* fit_bjn = fit_qjn * (xj - xcn) */
2248 /* Add to the rotation potential for this angle */
2249 erg->PotAngleFit->V[ifit] += 0.5*rotg->k*wj*gaussian_xj*sqr(fit_bjn);
2253 /****************************************************************/
2254 /* sum_n1 will typically be the main contribution to the force: */
2255 /****************************************************************/
2256 betan_xj_sigma2 = beta*OOsigma2; /* beta_n(xj)/sigma^2 */
2258 /* The next lines calculate
2259 * qjn - (bjn*beta(xj)/(2sigma^2))v */
2260 svmul(bjn*0.5*betan_xj_sigma2, rotg->vec, tmpvec2);
2261 rvec_sub(qjn, tmpvec2, tmpvec);
2263 /* Multiply with gn(xj)*bjn: */
2264 svmul(gaussian_xj*bjn, tmpvec, tmpvec2);
2267 rvec_inc(sum_n1, tmpvec2);
2269 /* We already have precalculated the Sn term for slab n */
2270 copy_rvec(erg->slab_innersumvec[islab], s_n);
2272 svmul(betan_xj_sigma2*iprod(s_n, xj_xcn), rotg->vec, tmpvec); /* tmpvec = ---------- s_n (xj-xcn) */
2275 rvec_sub(s_n, tmpvec, innersumvec);
2277 /* We can safely divide by slab_weights since we check in get_slab_centers
2278 * that it is non-zero. */
2279 svmul(gaussian_xj/erg->slab_weights[islab], innersumvec, innersumvec);
2281 rvec_add(sum_n2, innersumvec, sum_n2);
2283 /* Calculate the torque: */
2286 /* The force on atom ii from slab n only: */
2287 svmul(-rotg->k*wj, tmpvec2, force_n1); /* part 1 */
2288 svmul( rotg->k*mj, innersumvec, force_n2); /* part 2 */
2289 rvec_add(force_n1, force_n2, force_n);
2290 erg->slab_torque_v[islab] += torque(rotg->vec, force_n, xj, xcn);
2292 } /* END of loop over slabs */
2294 /* Put both contributions together: */
2295 svmul(wj, sum_n1, sum_n1);
2296 svmul(mj, sum_n2, sum_n2);
2297 rvec_sub(sum_n2, sum_n1, tmp_f); /* F = -grad V */
2299 /* Store the additional force so that it can be added to the force
2300 * array after the normal forces have been evaluated */
2301 for (m = 0; m < DIM; m++)
2303 erg->f_rot_loc[j][m] = rotg->k*tmp_f[m];
2308 } /* END of loop over local atoms */
2314 static void print_coordinates(t_rotgrp *rotg, rvec x[], matrix box, int step)
2318 static char buf[STRLEN];
2319 static gmx_bool bFirst = 1;
2324 sprintf(buf, "coords%d.txt", cr->nodeid);
2325 fp = fopen(buf, "w");
2329 fprintf(fp, "\nStep %d\n", step);
2330 fprintf(fp, "box: %f %f %f %f %f %f %f %f %f\n",
2331 box[XX][XX], box[XX][YY], box[XX][ZZ],
2332 box[YY][XX], box[YY][YY], box[YY][ZZ],
2333 box[ZZ][XX], box[ZZ][ZZ], box[ZZ][ZZ]);
2334 for (i = 0; i < rotg->nat; i++)
2336 fprintf(fp, "%4d %f %f %f\n", i,
2337 erg->xc[i][XX], erg->xc[i][YY], erg->xc[i][ZZ]);
2345 static int projection_compare(const void *a, const void *b)
2347 sort_along_vec_t *xca, *xcb;
2350 xca = (sort_along_vec_t *)a;
2351 xcb = (sort_along_vec_t *)b;
2353 if (xca->xcproj < xcb->xcproj)
2357 else if (xca->xcproj > xcb->xcproj)
2368 static void sort_collective_coordinates(
2369 t_rotgrp *rotg, /* Rotation group */
2370 sort_along_vec_t *data) /* Buffer for sorting the positions */
2373 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2376 erg = rotg->enfrotgrp;
2378 /* The projection of the position vector on the rotation vector is
2379 * the relevant value for sorting. Fill the 'data' structure */
2380 for (i = 0; i < rotg->nat; i++)
2382 data[i].xcproj = iprod(erg->xc[i], rotg->vec); /* sort criterium */
2383 data[i].m = erg->mc[i];
2385 copy_rvec(erg->xc[i], data[i].x );
2386 copy_rvec(rotg->x_ref[i], data[i].x_ref);
2388 /* Sort the 'data' structure */
2389 gmx_qsort(data, rotg->nat, sizeof(sort_along_vec_t), projection_compare);
2391 /* Copy back the sorted values */
2392 for (i = 0; i < rotg->nat; i++)
2394 copy_rvec(data[i].x, erg->xc[i] );
2395 copy_rvec(data[i].x_ref, erg->xc_ref_sorted[i]);
2396 erg->mc_sorted[i] = data[i].m;
2397 erg->xc_sortind[i] = data[i].ind;
2402 /* For each slab, get the first and the last index of the sorted atom
2404 static void get_firstlast_atom_per_slab(t_rotgrp *rotg)
2408 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2411 erg = rotg->enfrotgrp;
2413 /* Find the first atom that needs to enter the calculation for each slab */
2414 n = erg->slab_first; /* slab */
2415 i = 0; /* start with the first atom */
2418 /* Find the first atom that significantly contributes to this slab */
2419 do /* move forward in position until a large enough beta is found */
2421 beta = calc_beta(erg->xc[i], rotg, n);
2424 while ((beta < -erg->max_beta) && (i < rotg->nat));
2426 islab = n - erg->slab_first; /* slab index */
2427 erg->firstatom[islab] = i;
2428 /* Proceed to the next slab */
2431 while (n <= erg->slab_last);
2433 /* Find the last atom for each slab */
2434 n = erg->slab_last; /* start with last slab */
2435 i = rotg->nat-1; /* start with the last atom */
2438 do /* move backward in position until a large enough beta is found */
2440 beta = calc_beta(erg->xc[i], rotg, n);
2443 while ((beta > erg->max_beta) && (i > -1));
2445 islab = n - erg->slab_first; /* slab index */
2446 erg->lastatom[islab] = i;
2447 /* Proceed to the next slab */
2450 while (n >= erg->slab_first);
2454 /* Determine the very first and very last slab that needs to be considered
2455 * For the first slab that needs to be considered, we have to find the smallest
2458 * x_first * v - n*Delta_x <= beta_max
2460 * slab index n, slab distance Delta_x, rotation vector v. For the last slab we
2461 * have to find the largest n that obeys
2463 * x_last * v - n*Delta_x >= -beta_max
2466 static gmx_inline int get_first_slab(
2467 t_rotgrp *rotg, /* The rotation group (inputrec data) */
2468 real max_beta, /* The max_beta value, instead of min_gaussian */
2469 rvec firstatom) /* First atom after sorting along the rotation vector v */
2471 /* Find the first slab for the first atom */
2472 return ceil((iprod(firstatom, rotg->vec) - max_beta)/rotg->slab_dist);
2476 static gmx_inline int get_last_slab(
2477 t_rotgrp *rotg, /* The rotation group (inputrec data) */
2478 real max_beta, /* The max_beta value, instead of min_gaussian */
2479 rvec lastatom) /* Last atom along v */
2481 /* Find the last slab for the last atom */
2482 return floor((iprod(lastatom, rotg->vec) + max_beta)/rotg->slab_dist);
2486 static void get_firstlast_slab_check(
2487 t_rotgrp *rotg, /* The rotation group (inputrec data) */
2488 t_gmx_enfrotgrp *erg, /* The rotation group (data only accessible in this file) */
2489 rvec firstatom, /* First atom after sorting along the rotation vector v */
2490 rvec lastatom) /* Last atom along v */
2492 erg->slab_first = get_first_slab(rotg, erg->max_beta, firstatom);
2493 erg->slab_last = get_last_slab(rotg, erg->max_beta, lastatom);
2495 /* Calculate the slab buffer size, which changes when slab_first changes */
2496 erg->slab_buffer = erg->slab_first - erg->slab_first_ref;
2498 /* Check whether we have reference data to compare against */
2499 if (erg->slab_first < erg->slab_first_ref)
2501 gmx_fatal(FARGS, "%s No reference data for first slab (n=%d), unable to proceed.",
2502 RotStr, erg->slab_first);
2505 /* Check whether we have reference data to compare against */
2506 if (erg->slab_last > erg->slab_last_ref)
2508 gmx_fatal(FARGS, "%s No reference data for last slab (n=%d), unable to proceed.",
2509 RotStr, erg->slab_last);
2514 /* Enforced rotation with a flexible axis */
2515 static void do_flexible(
2517 gmx_enfrot_t enfrot, /* Other rotation data */
2518 t_rotgrp *rotg, /* The rotation group */
2519 int g, /* Group number */
2520 rvec x[], /* The local positions */
2522 double t, /* Time in picoseconds */
2523 gmx_bool bOutstepRot, /* Output to main rotation output file */
2524 gmx_bool bOutstepSlab) /* Output per-slab data */
2527 real sigma; /* The Gaussian width sigma */
2528 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2531 erg = rotg->enfrotgrp;
2533 /* Define the sigma value */
2534 sigma = 0.7*rotg->slab_dist;
2536 /* Sort the collective coordinates erg->xc along the rotation vector. This is
2537 * an optimization for the inner loop. */
2538 sort_collective_coordinates(rotg, enfrot->data);
2540 /* Determine the first relevant slab for the first atom and the last
2541 * relevant slab for the last atom */
2542 get_firstlast_slab_check(rotg, erg, erg->xc[0], erg->xc[rotg->nat-1]);
2544 /* Determine for each slab depending on the min_gaussian cutoff criterium,
2545 * a first and a last atom index inbetween stuff needs to be calculated */
2546 get_firstlast_atom_per_slab(rotg);
2548 /* Determine the gaussian-weighted center of positions for all slabs */
2549 get_slab_centers(rotg, erg->xc, erg->mc_sorted, g, t, enfrot->out_slabs, bOutstepSlab, FALSE);
2551 /* Clear the torque per slab from last time step: */
2552 nslabs = erg->slab_last - erg->slab_first + 1;
2553 for (l = 0; l < nslabs; l++)
2555 erg->slab_torque_v[l] = 0.0;
2558 /* Call the rotational forces kernel */
2559 if (rotg->eType == erotgFLEX || rotg->eType == erotgFLEXT)
2561 erg->V = do_flex_lowlevel(rotg, sigma, x, bOutstepRot, bOutstepSlab, box);
2563 else if (rotg->eType == erotgFLEX2 || rotg->eType == erotgFLEX2T)
2565 erg->V = do_flex2_lowlevel(rotg, sigma, x, bOutstepRot, bOutstepSlab, box);
2569 gmx_fatal(FARGS, "Unknown flexible rotation type");
2572 /* Determine angle by RMSD fit to the reference - Let's hope this */
2573 /* only happens once in a while, since this is not parallelized! */
2574 if (bMaster && (erotgFitPOT != rotg->eFittype) )
2578 /* Fit angle of the whole rotation group */
2579 erg->angle_v = flex_fit_angle(rotg);
2583 /* Fit angle of each slab */
2584 flex_fit_angle_perslab(g, rotg, t, erg->degangle, enfrot->out_angles);
2588 /* Lump together the torques from all slabs: */
2589 erg->torque_v = 0.0;
2590 for (l = 0; l < nslabs; l++)
2592 erg->torque_v += erg->slab_torque_v[l];
2597 /* Calculate the angle between reference and actual rotation group atom,
2598 * both projected into a plane perpendicular to the rotation vector: */
2599 static void angle(t_rotgrp *rotg,
2603 real *weight) /* atoms near the rotation axis should count less than atoms far away */
2605 rvec xp, xrp; /* current and reference positions projected on a plane perpendicular to pg->vec */
2609 /* Project x_ref and x into a plane through the origin perpendicular to rot_vec: */
2610 /* Project x_ref: xrp = x_ref - (vec * x_ref) * vec */
2611 svmul(iprod(rotg->vec, x_ref), rotg->vec, dum);
2612 rvec_sub(x_ref, dum, xrp);
2613 /* Project x_act: */
2614 svmul(iprod(rotg->vec, x_act), rotg->vec, dum);
2615 rvec_sub(x_act, dum, xp);
2617 /* Retrieve information about which vector precedes. gmx_angle always
2618 * returns a positive angle. */
2619 cprod(xp, xrp, dum); /* if reference precedes, this is pointing into the same direction as vec */
2621 if (iprod(rotg->vec, dum) >= 0)
2623 *alpha = -gmx_angle(xrp, xp);
2627 *alpha = +gmx_angle(xrp, xp);
2630 /* Also return the weight */
2635 /* Project first vector onto a plane perpendicular to the second vector
2637 * Note that v must be of unit length.
2639 static gmx_inline void project_onto_plane(rvec dr, const rvec v)
2644 svmul(iprod(dr, v), v, tmp); /* tmp = (dr.v)v */
2645 rvec_dec(dr, tmp); /* dr = dr - (dr.v)v */
2649 /* Fixed rotation: The rotation reference group rotates around the v axis. */
2650 /* The atoms of the actual rotation group are attached with imaginary */
2651 /* springs to the reference atoms. */
2652 static void do_fixed(
2653 t_rotgrp *rotg, /* The rotation group */
2654 gmx_bool bOutstepRot, /* Output to main rotation output file */
2655 gmx_bool bOutstepSlab) /* Output per-slab data */
2659 rvec tmp_f; /* Force */
2660 real alpha; /* a single angle between an actual and a reference position */
2661 real weight; /* single weight for a single angle */
2662 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2663 rvec xi_xc; /* xi - xc */
2664 gmx_bool bCalcPotFit;
2667 /* for mass weighting: */
2668 real wi; /* Mass-weighting of the positions */
2670 real k_wi; /* k times wi */
2675 erg = rotg->enfrotgrp;
2676 bProject = (rotg->eType == erotgPM) || (rotg->eType == erotgPMPF);
2677 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == rotg->eFittype);
2679 N_M = rotg->nat * erg->invmass;
2681 /* Each process calculates the forces on its local atoms */
2682 for (j = 0; j < erg->nat_loc; j++)
2684 /* Calculate (x_i-x_c) resp. (x_i-u) */
2685 rvec_sub(erg->x_loc_pbc[j], erg->xc_center, xi_xc);
2687 /* Calculate Omega*(y_i-y_c)-(x_i-x_c) */
2688 rvec_sub(erg->xr_loc[j], xi_xc, dr);
2692 project_onto_plane(dr, rotg->vec);
2695 /* Mass-weighting */
2696 wi = N_M*erg->m_loc[j];
2698 /* Store the additional force so that it can be added to the force
2699 * array after the normal forces have been evaluated */
2701 for (m = 0; m < DIM; m++)
2703 tmp_f[m] = k_wi*dr[m];
2704 erg->f_rot_loc[j][m] = tmp_f[m];
2705 erg->V += 0.5*k_wi*sqr(dr[m]);
2708 /* If requested, also calculate the potential for a set of angles
2709 * near the current reference angle */
2712 for (ifit = 0; ifit < rotg->PotAngle_nstep; ifit++)
2714 /* Index of this rotation group atom with respect to the whole rotation group */
2715 jj = erg->xc_ref_ind[j];
2717 /* Rotate with the alternative angle. Like rotate_local_reference(),
2718 * just for a single local atom */
2719 mvmul(erg->PotAngleFit->rotmat[ifit], rotg->x_ref[jj], fit_xr_loc); /* fit_xr_loc = Omega*(y_i-y_c) */
2721 /* Calculate Omega*(y_i-y_c)-(x_i-x_c) */
2722 rvec_sub(fit_xr_loc, xi_xc, dr);
2726 project_onto_plane(dr, rotg->vec);
2729 /* Add to the rotation potential for this angle: */
2730 erg->PotAngleFit->V[ifit] += 0.5*k_wi*norm2(dr);
2736 /* Add to the torque of this rotation group */
2737 erg->torque_v += torque(rotg->vec, tmp_f, erg->x_loc_pbc[j], erg->xc_center);
2739 /* Calculate the angle between reference and actual rotation group atom. */
2740 angle(rotg, xi_xc, erg->xr_loc[j], &alpha, &weight); /* angle in rad, weighted */
2741 erg->angle_v += alpha * weight;
2742 erg->weight_v += weight;
2744 /* If you want enforced rotation to contribute to the virial,
2745 * activate the following lines:
2748 Add the rotation contribution to the virial
2749 for(j=0; j<DIM; j++)
2751 vir[j][m] += 0.5*f[ii][j]*dr[m];
2757 } /* end of loop over local rotation group atoms */
2761 /* Calculate the radial motion potential and forces */
2762 static void do_radial_motion(
2763 t_rotgrp *rotg, /* The rotation group */
2764 gmx_bool bOutstepRot, /* Output to main rotation output file */
2765 gmx_bool bOutstepSlab) /* Output per-slab data */
2768 rvec tmp_f; /* Force */
2769 real alpha; /* a single angle between an actual and a reference position */
2770 real weight; /* single weight for a single angle */
2771 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2772 rvec xj_u; /* xj - u */
2773 rvec tmpvec, fit_tmpvec;
2774 real fac, fac2, sum = 0.0;
2776 gmx_bool bCalcPotFit;
2778 /* For mass weighting: */
2779 real wj; /* Mass-weighting of the positions */
2783 erg = rotg->enfrotgrp;
2784 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == rotg->eFittype);
2786 N_M = rotg->nat * erg->invmass;
2788 /* Each process calculates the forces on its local atoms */
2789 for (j = 0; j < erg->nat_loc; j++)
2791 /* Calculate (xj-u) */
2792 rvec_sub(erg->x_loc_pbc[j], erg->xc_center, xj_u); /* xj_u = xj-u */
2794 /* Calculate Omega.(yj0-u) */
2795 cprod(rotg->vec, erg->xr_loc[j], tmpvec); /* tmpvec = v x Omega.(yj0-u) */
2797 /* * v x Omega.(yj0-u) */
2798 unitv(tmpvec, pj); /* pj = --------------------- */
2799 /* | v x Omega.(yj0-u) | */
2801 fac = iprod(pj, xj_u); /* fac = pj.(xj-u) */
2804 /* Mass-weighting */
2805 wj = N_M*erg->m_loc[j];
2807 /* Store the additional force so that it can be added to the force
2808 * array after the normal forces have been evaluated */
2809 svmul(-rotg->k*wj*fac, pj, tmp_f);
2810 copy_rvec(tmp_f, erg->f_rot_loc[j]);
2813 /* If requested, also calculate the potential for a set of angles
2814 * near the current reference angle */
2817 for (ifit = 0; ifit < rotg->PotAngle_nstep; ifit++)
2819 /* Index of this rotation group atom with respect to the whole rotation group */
2820 jj = erg->xc_ref_ind[j];
2822 /* Rotate with the alternative angle. Like rotate_local_reference(),
2823 * just for a single local atom */
2824 mvmul(erg->PotAngleFit->rotmat[ifit], rotg->x_ref[jj], fit_tmpvec); /* fit_tmpvec = Omega*(yj0-u) */
2826 /* Calculate Omega.(yj0-u) */
2827 cprod(rotg->vec, fit_tmpvec, tmpvec); /* tmpvec = v x Omega.(yj0-u) */
2828 /* * v x Omega.(yj0-u) */
2829 unitv(tmpvec, pj); /* pj = --------------------- */
2830 /* | v x Omega.(yj0-u) | */
2832 fac = iprod(pj, xj_u); /* fac = pj.(xj-u) */
2835 /* Add to the rotation potential for this angle: */
2836 erg->PotAngleFit->V[ifit] += 0.5*rotg->k*wj*fac2;
2842 /* Add to the torque of this rotation group */
2843 erg->torque_v += torque(rotg->vec, tmp_f, erg->x_loc_pbc[j], erg->xc_center);
2845 /* Calculate the angle between reference and actual rotation group atom. */
2846 angle(rotg, xj_u, erg->xr_loc[j], &alpha, &weight); /* angle in rad, weighted */
2847 erg->angle_v += alpha * weight;
2848 erg->weight_v += weight;
2853 } /* end of loop over local rotation group atoms */
2854 erg->V = 0.5*rotg->k*sum;
2858 /* Calculate the radial motion pivot-free potential and forces */
2859 static void do_radial_motion_pf(
2860 t_rotgrp *rotg, /* The rotation group */
2861 rvec x[], /* The positions */
2862 matrix box, /* The simulation box */
2863 gmx_bool bOutstepRot, /* Output to main rotation output file */
2864 gmx_bool bOutstepSlab) /* Output per-slab data */
2866 int i, ii, iigrp, ifit, j;
2867 rvec xj; /* Current position */
2868 rvec xj_xc; /* xj - xc */
2869 rvec yj0_yc0; /* yj0 - yc0 */
2870 rvec tmp_f; /* Force */
2871 real alpha; /* a single angle between an actual and a reference position */
2872 real weight; /* single weight for a single angle */
2873 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
2874 rvec tmpvec, tmpvec2;
2875 rvec innersumvec; /* Precalculation of the inner sum */
2877 real fac, fac2, V = 0.0;
2879 gmx_bool bCalcPotFit;
2881 /* For mass weighting: */
2882 real mj, wi, wj; /* Mass-weighting of the positions */
2886 erg = rotg->enfrotgrp;
2887 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == rotg->eFittype);
2889 N_M = rotg->nat * erg->invmass;
2891 /* Get the current center of the rotation group: */
2892 get_center(erg->xc, erg->mc, rotg->nat, erg->xc_center);
2894 /* Precalculate Sum_i [ wi qi.(xi-xc) qi ] which is needed for every single j */
2895 clear_rvec(innersumvec);
2896 for (i = 0; i < rotg->nat; i++)
2898 /* Mass-weighting */
2899 wi = N_M*erg->mc[i];
2901 /* Calculate qi. Note that xc_ref_center has already been subtracted from
2902 * x_ref in init_rot_group.*/
2903 mvmul(erg->rotmat, rotg->x_ref[i], tmpvec); /* tmpvec = Omega.(yi0-yc0) */
2905 cprod(rotg->vec, tmpvec, tmpvec2); /* tmpvec2 = v x Omega.(yi0-yc0) */
2907 /* * v x Omega.(yi0-yc0) */
2908 unitv(tmpvec2, qi); /* qi = ----------------------- */
2909 /* | v x Omega.(yi0-yc0) | */
2911 rvec_sub(erg->xc[i], erg->xc_center, tmpvec); /* tmpvec = xi-xc */
2913 svmul(wi*iprod(qi, tmpvec), qi, tmpvec2);
2915 rvec_inc(innersumvec, tmpvec2);
2917 svmul(rotg->k*erg->invmass, innersumvec, innersumveckM);
2919 /* Each process calculates the forces on its local atoms */
2920 for (j = 0; j < erg->nat_loc; j++)
2922 /* Local index of a rotation group atom */
2923 ii = erg->ind_loc[j];
2924 /* Position of this atom in the collective array */
2925 iigrp = erg->xc_ref_ind[j];
2926 /* Mass-weighting */
2927 mj = erg->mc[iigrp]; /* need the unsorted mass here */
2930 /* Current position of this atom: x[ii][XX/YY/ZZ] */
2931 copy_rvec(x[ii], xj);
2933 /* Shift this atom such that it is near its reference */
2934 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
2936 /* The (unrotated) reference position is yj0. yc0 has already
2937 * been subtracted in init_rot_group */
2938 copy_rvec(rotg->x_ref[iigrp], yj0_yc0); /* yj0_yc0 = yj0 - yc0 */
2940 /* Calculate Omega.(yj0-yc0) */
2941 mvmul(erg->rotmat, yj0_yc0, tmpvec2); /* tmpvec2 = Omega.(yj0 - yc0) */
2943 cprod(rotg->vec, tmpvec2, tmpvec); /* tmpvec = v x Omega.(yj0-yc0) */
2945 /* * v x Omega.(yj0-yc0) */
2946 unitv(tmpvec, qj); /* qj = ----------------------- */
2947 /* | v x Omega.(yj0-yc0) | */
2949 /* Calculate (xj-xc) */
2950 rvec_sub(xj, erg->xc_center, xj_xc); /* xj_xc = xj-xc */
2952 fac = iprod(qj, xj_xc); /* fac = qj.(xj-xc) */
2955 /* Store the additional force so that it can be added to the force
2956 * array after the normal forces have been evaluated */
2957 svmul(-rotg->k*wj*fac, qj, tmp_f); /* part 1 of force */
2958 svmul(mj, innersumveckM, tmpvec); /* part 2 of force */
2959 rvec_inc(tmp_f, tmpvec);
2960 copy_rvec(tmp_f, erg->f_rot_loc[j]);
2963 /* If requested, also calculate the potential for a set of angles
2964 * near the current reference angle */
2967 for (ifit = 0; ifit < rotg->PotAngle_nstep; ifit++)
2969 /* Rotate with the alternative angle. Like rotate_local_reference(),
2970 * just for a single local atom */
2971 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_yc0, tmpvec2); /* tmpvec2 = Omega*(yj0-yc0) */
2973 /* Calculate Omega.(yj0-u) */
2974 cprod(rotg->vec, tmpvec2, tmpvec); /* tmpvec = v x Omega.(yj0-yc0) */
2975 /* * v x Omega.(yj0-yc0) */
2976 unitv(tmpvec, qj); /* qj = ----------------------- */
2977 /* | v x Omega.(yj0-yc0) | */
2979 fac = iprod(qj, xj_xc); /* fac = qj.(xj-xc) */
2982 /* Add to the rotation potential for this angle: */
2983 erg->PotAngleFit->V[ifit] += 0.5*rotg->k*wj*fac2;
2989 /* Add to the torque of this rotation group */
2990 erg->torque_v += torque(rotg->vec, tmp_f, xj, erg->xc_center);
2992 /* Calculate the angle between reference and actual rotation group atom. */
2993 angle(rotg, xj_xc, yj0_yc0, &alpha, &weight); /* angle in rad, weighted */
2994 erg->angle_v += alpha * weight;
2995 erg->weight_v += weight;
3000 } /* end of loop over local rotation group atoms */
3001 erg->V = 0.5*rotg->k*V;
3005 /* Precalculate the inner sum for the radial motion 2 forces */
3006 static void radial_motion2_precalc_inner_sum(t_rotgrp *rotg, rvec innersumvec)
3009 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3010 rvec xi_xc; /* xj - xc */
3011 rvec tmpvec, tmpvec2;
3015 rvec v_xi_xc; /* v x (xj - u) */
3016 real psii, psiistar;
3017 real wi; /* Mass-weighting of the positions */
3021 erg = rotg->enfrotgrp;
3022 N_M = rotg->nat * erg->invmass;
3024 /* Loop over the collective set of positions */
3026 for (i = 0; i < rotg->nat; i++)
3028 /* Mass-weighting */
3029 wi = N_M*erg->mc[i];
3031 rvec_sub(erg->xc[i], erg->xc_center, xi_xc); /* xi_xc = xi-xc */
3033 /* Calculate ri. Note that xc_ref_center has already been subtracted from
3034 * x_ref in init_rot_group.*/
3035 mvmul(erg->rotmat, rotg->x_ref[i], ri); /* ri = Omega.(yi0-yc0) */
3037 cprod(rotg->vec, xi_xc, v_xi_xc); /* v_xi_xc = v x (xi-u) */
3039 fac = norm2(v_xi_xc);
3041 psiistar = 1.0/(fac + rotg->eps); /* psiistar = --------------------- */
3042 /* |v x (xi-xc)|^2 + eps */
3044 psii = gmx_invsqrt(fac); /* 1 */
3045 /* psii = ------------- */
3048 svmul(psii, v_xi_xc, si); /* si = psii * (v x (xi-xc) ) */
3050 fac = iprod(v_xi_xc, ri); /* fac = (v x (xi-xc)).ri */
3053 siri = iprod(si, ri); /* siri = si.ri */
3055 svmul(psiistar/psii, ri, tmpvec);
3056 svmul(psiistar*psiistar/(psii*psii*psii) * siri, si, tmpvec2);
3057 rvec_dec(tmpvec, tmpvec2);
3058 cprod(tmpvec, rotg->vec, tmpvec2);
3060 svmul(wi*siri, tmpvec2, tmpvec);
3062 rvec_inc(sumvec, tmpvec);
3064 svmul(rotg->k*erg->invmass, sumvec, innersumvec);
3068 /* Calculate the radial motion 2 potential and forces */
3069 static void do_radial_motion2(
3070 t_rotgrp *rotg, /* The rotation group */
3071 rvec x[], /* The positions */
3072 matrix box, /* The simulation box */
3073 gmx_bool bOutstepRot, /* Output to main rotation output file */
3074 gmx_bool bOutstepSlab) /* Output per-slab data */
3076 int ii, iigrp, ifit, j;
3077 rvec xj; /* Position */
3078 real alpha; /* a single angle between an actual and a reference position */
3079 real weight; /* single weight for a single angle */
3080 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3081 rvec xj_u; /* xj - u */
3082 rvec yj0_yc0; /* yj0 -yc0 */
3083 rvec tmpvec, tmpvec2;
3084 real fac, fit_fac, fac2, Vpart = 0.0;
3085 rvec rj, fit_rj, sj;
3087 rvec v_xj_u; /* v x (xj - u) */
3088 real psij, psijstar;
3089 real mj, wj; /* For mass-weighting of the positions */
3093 gmx_bool bCalcPotFit;
3096 erg = rotg->enfrotgrp;
3098 bPF = rotg->eType == erotgRM2PF;
3099 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == rotg->eFittype);
3102 clear_rvec(yj0_yc0); /* Make the compiler happy */
3104 clear_rvec(innersumvec);
3107 /* For the pivot-free variant we have to use the current center of
3108 * mass of the rotation group instead of the pivot u */
3109 get_center(erg->xc, erg->mc, rotg->nat, erg->xc_center);
3111 /* Also, we precalculate the second term of the forces that is identical
3112 * (up to the weight factor mj) for all forces */
3113 radial_motion2_precalc_inner_sum(rotg, innersumvec);
3116 N_M = rotg->nat * erg->invmass;
3118 /* Each process calculates the forces on its local atoms */
3119 for (j = 0; j < erg->nat_loc; j++)
3123 /* Local index of a rotation group atom */
3124 ii = erg->ind_loc[j];
3125 /* Position of this atom in the collective array */
3126 iigrp = erg->xc_ref_ind[j];
3127 /* Mass-weighting */
3128 mj = erg->mc[iigrp];
3130 /* Current position of this atom: x[ii] */
3131 copy_rvec(x[ii], xj);
3133 /* Shift this atom such that it is near its reference */
3134 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
3136 /* The (unrotated) reference position is yj0. yc0 has already
3137 * been subtracted in init_rot_group */
3138 copy_rvec(rotg->x_ref[iigrp], yj0_yc0); /* yj0_yc0 = yj0 - yc0 */
3140 /* Calculate Omega.(yj0-yc0) */
3141 mvmul(erg->rotmat, yj0_yc0, rj); /* rj = Omega.(yj0-yc0) */
3146 copy_rvec(erg->x_loc_pbc[j], xj);
3147 copy_rvec(erg->xr_loc[j], rj); /* rj = Omega.(yj0-u) */
3149 /* Mass-weighting */
3152 /* Calculate (xj-u) resp. (xj-xc) */
3153 rvec_sub(xj, erg->xc_center, xj_u); /* xj_u = xj-u */
3155 cprod(rotg->vec, xj_u, v_xj_u); /* v_xj_u = v x (xj-u) */
3157 fac = norm2(v_xj_u);
3159 psijstar = 1.0/(fac + rotg->eps); /* psistar = -------------------- */
3160 /* |v x (xj-u)|^2 + eps */
3162 psij = gmx_invsqrt(fac); /* 1 */
3163 /* psij = ------------ */
3166 svmul(psij, v_xj_u, sj); /* sj = psij * (v x (xj-u) ) */
3168 fac = iprod(v_xj_u, rj); /* fac = (v x (xj-u)).rj */
3171 sjrj = iprod(sj, rj); /* sjrj = sj.rj */
3173 svmul(psijstar/psij, rj, tmpvec);
3174 svmul(psijstar*psijstar/(psij*psij*psij) * sjrj, sj, tmpvec2);
3175 rvec_dec(tmpvec, tmpvec2);
3176 cprod(tmpvec, rotg->vec, tmpvec2);
3178 /* Store the additional force so that it can be added to the force
3179 * array after the normal forces have been evaluated */
3180 svmul(-rotg->k*wj*sjrj, tmpvec2, tmpvec);
3181 svmul(mj, innersumvec, tmpvec2); /* This is != 0 only for the pivot-free variant */
3183 rvec_add(tmpvec2, tmpvec, erg->f_rot_loc[j]);
3184 Vpart += wj*psijstar*fac2;
3186 /* If requested, also calculate the potential for a set of angles
3187 * near the current reference angle */
3190 for (ifit = 0; ifit < rotg->PotAngle_nstep; ifit++)
3194 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_yc0, fit_rj); /* fit_rj = Omega.(yj0-yc0) */
3198 /* Position of this atom in the collective array */
3199 iigrp = erg->xc_ref_ind[j];
3200 /* Rotate with the alternative angle. Like rotate_local_reference(),
3201 * just for a single local atom */
3202 mvmul(erg->PotAngleFit->rotmat[ifit], rotg->x_ref[iigrp], fit_rj); /* fit_rj = Omega*(yj0-u) */
3204 fit_fac = iprod(v_xj_u, fit_rj); /* fac = (v x (xj-u)).fit_rj */
3205 /* Add to the rotation potential for this angle: */
3206 erg->PotAngleFit->V[ifit] += 0.5*rotg->k*wj*psijstar*fit_fac*fit_fac;
3212 /* Add to the torque of this rotation group */
3213 erg->torque_v += torque(rotg->vec, erg->f_rot_loc[j], xj, erg->xc_center);
3215 /* Calculate the angle between reference and actual rotation group atom. */
3216 angle(rotg, xj_u, rj, &alpha, &weight); /* angle in rad, weighted */
3217 erg->angle_v += alpha * weight;
3218 erg->weight_v += weight;
3223 } /* end of loop over local rotation group atoms */
3224 erg->V = 0.5*rotg->k*Vpart;
3228 /* Determine the smallest and largest position vector (with respect to the
3229 * rotation vector) for the reference group */
3230 static void get_firstlast_atom_ref(
3235 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3237 real xcproj; /* The projection of a reference position on the
3239 real minproj, maxproj; /* Smallest and largest projection on v */
3243 erg = rotg->enfrotgrp;
3245 /* Start with some value */
3246 minproj = iprod(rotg->x_ref[0], rotg->vec);
3249 /* This is just to ensure that it still works if all the atoms of the
3250 * reference structure are situated in a plane perpendicular to the rotation
3253 *lastindex = rotg->nat-1;
3255 /* Loop over all atoms of the reference group,
3256 * project them on the rotation vector to find the extremes */
3257 for (i = 0; i < rotg->nat; i++)
3259 xcproj = iprod(rotg->x_ref[i], rotg->vec);
3260 if (xcproj < minproj)
3265 if (xcproj > maxproj)
3274 /* Allocate memory for the slabs */
3275 static void allocate_slabs(
3281 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3285 erg = rotg->enfrotgrp;
3287 /* More slabs than are defined for the reference are never needed */
3288 nslabs = erg->slab_last_ref - erg->slab_first_ref + 1;
3290 /* Remember how many we allocated */
3291 erg->nslabs_alloc = nslabs;
3293 if ( (NULL != fplog) && bVerbose)
3295 fprintf(fplog, "%s allocating memory to store data for %d slabs (rotation group %d).\n",
3298 snew(erg->slab_center, nslabs);
3299 snew(erg->slab_center_ref, nslabs);
3300 snew(erg->slab_weights, nslabs);
3301 snew(erg->slab_torque_v, nslabs);
3302 snew(erg->slab_data, nslabs);
3303 snew(erg->gn_atom, nslabs);
3304 snew(erg->gn_slabind, nslabs);
3305 snew(erg->slab_innersumvec, nslabs);
3306 for (i = 0; i < nslabs; i++)
3308 snew(erg->slab_data[i].x, rotg->nat);
3309 snew(erg->slab_data[i].ref, rotg->nat);
3310 snew(erg->slab_data[i].weight, rotg->nat);
3312 snew(erg->xc_ref_sorted, rotg->nat);
3313 snew(erg->xc_sortind, rotg->nat);
3314 snew(erg->firstatom, nslabs);
3315 snew(erg->lastatom, nslabs);
3319 /* From the extreme positions of the reference group, determine the first
3320 * and last slab of the reference. We can never have more slabs in the real
3321 * simulation than calculated here for the reference.
3323 static void get_firstlast_slab_ref(t_rotgrp *rotg, real mc[], int ref_firstindex, int ref_lastindex)
3325 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3330 erg = rotg->enfrotgrp;
3331 first = get_first_slab(rotg, erg->max_beta, rotg->x_ref[ref_firstindex]);
3332 last = get_last_slab( rotg, erg->max_beta, rotg->x_ref[ref_lastindex ]);
3334 while (get_slab_weight(first, rotg, rotg->x_ref, mc, &dummy) > WEIGHT_MIN)
3338 erg->slab_first_ref = first+1;
3339 while (get_slab_weight(last, rotg, rotg->x_ref, mc, &dummy) > WEIGHT_MIN)
3343 erg->slab_last_ref = last-1;
3347 /* Special version of copy_rvec:
3348 * During the copy procedure of xcurr to b, the correct PBC image is chosen
3349 * such that the copied vector ends up near its reference position xref */
3350 static gmx_inline void copy_correct_pbc_image(
3351 const rvec xcurr, /* copy vector xcurr ... */
3352 rvec b, /* ... to b ... */
3353 const rvec xref, /* choosing the PBC image such that b ends up near xref */
3362 /* Shortest PBC distance between the atom and its reference */
3363 rvec_sub(xcurr, xref, dx);
3365 /* Determine the shift for this atom */
3367 for (m = npbcdim-1; m >= 0; m--)
3369 while (dx[m] < -0.5*box[m][m])
3371 for (d = 0; d < DIM; d++)
3377 while (dx[m] >= 0.5*box[m][m])
3379 for (d = 0; d < DIM; d++)
3387 /* Apply the shift to the position */
3388 copy_rvec(xcurr, b);
3389 shift_single_coord(box, b, shift);
3393 static void init_rot_group(FILE *fplog, t_commrec *cr, int g, t_rotgrp *rotg,
3394 rvec *x, gmx_mtop_t *mtop, gmx_bool bVerbose, FILE *out_slabs, matrix box,
3395 t_inputrec *ir, gmx_bool bOutputCenters)
3398 rvec coord, xref, *xdum;
3399 gmx_bool bFlex, bColl;
3401 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3402 int ref_firstindex, ref_lastindex;
3403 gmx_mtop_atomlookup_t alook = NULL;
3404 real mass, totalmass;
3409 /* Do we have a flexible axis? */
3410 bFlex = ISFLEX(rotg);
3411 /* Do we use a global set of coordinates? */
3412 bColl = ISCOLL(rotg);
3414 erg = rotg->enfrotgrp;
3416 /* Allocate space for collective coordinates if needed */
3419 snew(erg->xc, rotg->nat);
3420 snew(erg->xc_shifts, rotg->nat);
3421 snew(erg->xc_eshifts, rotg->nat);
3422 snew(erg->xc_old, rotg->nat);
3424 if (rotg->eFittype == erotgFitNORM)
3426 snew(erg->xc_ref_length, rotg->nat); /* in case fit type NORM is chosen */
3427 snew(erg->xc_norm, rotg->nat);
3432 snew(erg->xr_loc, rotg->nat);
3433 snew(erg->x_loc_pbc, rotg->nat);
3436 snew(erg->f_rot_loc, rotg->nat);
3437 snew(erg->xc_ref_ind, rotg->nat);
3439 /* Make space for the calculation of the potential at other angles (used
3440 * for fitting only) */
3441 if (erotgFitPOT == rotg->eFittype)
3443 snew(erg->PotAngleFit, 1);
3444 snew(erg->PotAngleFit->degangle, rotg->PotAngle_nstep);
3445 snew(erg->PotAngleFit->V, rotg->PotAngle_nstep);
3446 snew(erg->PotAngleFit->rotmat, rotg->PotAngle_nstep);
3448 /* Get the set of angles around the reference angle */
3449 start = -0.5 * (rotg->PotAngle_nstep - 1)*rotg->PotAngle_step;
3450 for (i = 0; i < rotg->PotAngle_nstep; i++)
3452 erg->PotAngleFit->degangle[i] = start + i*rotg->PotAngle_step;
3457 erg->PotAngleFit = NULL;
3460 /* xc_ref_ind needs to be set to identity in the serial case */
3463 for (i = 0; i < rotg->nat; i++)
3465 erg->xc_ref_ind[i] = i;
3469 /* Copy the masses so that the center can be determined. For all types of
3470 * enforced rotation, we store the masses in the erg->mc array. */
3473 alook = gmx_mtop_atomlookup_init(mtop);
3475 snew(erg->mc, rotg->nat);
3478 snew(erg->mc_sorted, rotg->nat);
3482 snew(erg->m_loc, rotg->nat);
3485 for (i = 0; i < rotg->nat; i++)
3489 gmx_mtop_atomnr_to_atom(alook, rotg->ind[i], &atom);
3499 erg->invmass = 1.0/totalmass;
3503 gmx_mtop_atomlookup_destroy(alook);
3506 /* Set xc_ref_center for any rotation potential */
3507 if ((rotg->eType == erotgISO) || (rotg->eType == erotgPM) || (rotg->eType == erotgRM) || (rotg->eType == erotgRM2))
3509 /* Set the pivot point for the fixed, stationary-axis potentials. This
3510 * won't change during the simulation */
3511 copy_rvec(rotg->pivot, erg->xc_ref_center);
3512 copy_rvec(rotg->pivot, erg->xc_center );
3516 /* Center of the reference positions */
3517 get_center(rotg->x_ref, erg->mc, rotg->nat, erg->xc_ref_center);
3519 /* Center of the actual positions */
3522 snew(xdum, rotg->nat);
3523 for (i = 0; i < rotg->nat; i++)
3526 copy_rvec(x[ii], xdum[i]);
3528 get_center(xdum, erg->mc, rotg->nat, erg->xc_center);
3534 gmx_bcast(sizeof(erg->xc_center), erg->xc_center, cr);
3541 /* Save the original (whole) set of positions in xc_old such that at later
3542 * steps the rotation group can always be made whole again. If the simulation is
3543 * restarted, we compute the starting reference positions (given the time)
3544 * and assume that the correct PBC image of each position is the one nearest
3545 * to the current reference */
3548 /* Calculate the rotation matrix for this angle: */
3549 t_start = ir->init_t + ir->init_step*ir->delta_t;
3550 erg->degangle = rotg->rate * t_start;
3551 calc_rotmat(rotg->vec, erg->degangle, erg->rotmat);
3553 for (i = 0; i < rotg->nat; i++)
3557 /* Subtract pivot, rotate, and add pivot again. This will yield the
3558 * reference position for time t */
3559 rvec_sub(rotg->x_ref[i], erg->xc_ref_center, coord);
3560 mvmul(erg->rotmat, coord, xref);
3561 rvec_inc(xref, erg->xc_ref_center);
3563 copy_correct_pbc_image(x[ii], erg->xc_old[i], xref, box, 3);
3569 gmx_bcast(rotg->nat*sizeof(erg->xc_old[0]), erg->xc_old, cr);
3574 if ( (rotg->eType != erotgFLEX) && (rotg->eType != erotgFLEX2) )
3576 /* Put the reference positions into origin: */
3577 for (i = 0; i < rotg->nat; i++)
3579 rvec_dec(rotg->x_ref[i], erg->xc_ref_center);
3583 /* Enforced rotation with flexible axis */
3586 /* Calculate maximum beta value from minimum gaussian (performance opt.) */
3587 erg->max_beta = calc_beta_max(rotg->min_gaussian, rotg->slab_dist);
3589 /* Determine the smallest and largest coordinate with respect to the rotation vector */
3590 get_firstlast_atom_ref(rotg, &ref_firstindex, &ref_lastindex);
3592 /* From the extreme positions of the reference group, determine the first
3593 * and last slab of the reference. */
3594 get_firstlast_slab_ref(rotg, erg->mc, ref_firstindex, ref_lastindex);
3596 /* Allocate memory for the slabs */
3597 allocate_slabs(rotg, fplog, g, bVerbose);
3599 /* Flexible rotation: determine the reference centers for the rest of the simulation */
3600 erg->slab_first = erg->slab_first_ref;
3601 erg->slab_last = erg->slab_last_ref;
3602 get_slab_centers(rotg, rotg->x_ref, erg->mc, g, -1, out_slabs, bOutputCenters, TRUE);
3604 /* Length of each x_rotref vector from center (needed if fit routine NORM is chosen): */
3605 if (rotg->eFittype == erotgFitNORM)
3607 for (i = 0; i < rotg->nat; i++)
3609 rvec_sub(rotg->x_ref[i], erg->xc_ref_center, coord);
3610 erg->xc_ref_length[i] = norm(coord);
3617 extern void dd_make_local_rotation_groups(gmx_domdec_t *dd, t_rot *rot)
3622 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3626 for (g = 0; g < rot->ngrp; g++)
3628 rotg = &rot->grp[g];
3629 erg = rotg->enfrotgrp;
3632 dd_make_local_group_indices(ga2la, rotg->nat, rotg->ind,
3633 &erg->nat_loc, &erg->ind_loc, &erg->nalloc_loc, erg->xc_ref_ind);
3638 /* Calculate the size of the MPI buffer needed in reduce_output() */
3639 static int calc_mpi_bufsize(t_rot *rot)
3642 int count_group, count_total;
3644 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3648 for (g = 0; g < rot->ngrp; g++)
3650 rotg = &rot->grp[g];
3651 erg = rotg->enfrotgrp;
3653 /* Count the items that are transferred for this group: */
3654 count_group = 4; /* V, torque, angle, weight */
3656 /* Add the maximum number of slabs for flexible groups */
3659 count_group += erg->slab_last_ref - erg->slab_first_ref + 1;
3662 /* Add space for the potentials at different angles: */
3663 if (erotgFitPOT == rotg->eFittype)
3665 count_group += rotg->PotAngle_nstep;
3668 /* Add to the total number: */
3669 count_total += count_group;
3676 extern void init_rot(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
3677 t_commrec *cr, rvec *x, matrix box, gmx_mtop_t *mtop, const output_env_t oenv,
3678 gmx_bool bVerbose, unsigned long Flags)
3683 int nat_max = 0; /* Size of biggest rotation group */
3684 gmx_enfrot_t er; /* Pointer to the enforced rotation buffer variables */
3685 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3686 rvec *x_pbc = NULL; /* Space for the pbc-correct atom positions */
3689 if (MASTER(cr) && bVerbose)
3691 fprintf(stdout, "%s Initializing ...\n", RotStr);
3695 snew(rot->enfrot, 1);
3699 /* When appending, skip first output to avoid duplicate entries in the data files */
3700 if (er->Flags & MD_APPENDFILES)
3709 if (MASTER(cr) && er->bOut)
3711 please_cite(fplog, "Kutzner2011");
3714 /* Output every step for reruns */
3715 if (er->Flags & MD_RERUN)
3719 fprintf(fplog, "%s rerun - will write rotation output every available step.\n", RotStr);
3725 er->out_slabs = NULL;
3726 if (MASTER(cr) && HaveFlexibleGroups(rot) )
3728 er->out_slabs = open_slab_out(opt2fn("-rs", nfile, fnm), rot);
3733 /* Remove pbc, make molecule whole.
3734 * When ir->bContinuation=TRUE this has already been done, but ok. */
3735 snew(x_pbc, mtop->natoms);
3736 m_rveccopy(mtop->natoms, x, x_pbc);
3737 do_pbc_first_mtop(NULL, ir->ePBC, box, mtop, x_pbc);
3738 /* All molecules will be whole now, but not necessarily in the home box.
3739 * Additionally, if a rotation group consists of more than one molecule
3740 * (e.g. two strands of DNA), each one of them can end up in a different
3741 * periodic box. This is taken care of in init_rot_group. */
3744 for (g = 0; g < rot->ngrp; g++)
3746 rotg = &rot->grp[g];
3750 fprintf(fplog, "%s group %d type '%s'\n", RotStr, g, erotg_names[rotg->eType]);
3755 /* Allocate space for the rotation group's data: */
3756 snew(rotg->enfrotgrp, 1);
3757 erg = rotg->enfrotgrp;
3759 nat_max = max(nat_max, rotg->nat);
3764 erg->nalloc_loc = 0;
3765 erg->ind_loc = NULL;
3769 erg->nat_loc = rotg->nat;
3770 erg->ind_loc = rotg->ind;
3772 init_rot_group(fplog, cr, g, rotg, x_pbc, mtop, bVerbose, er->out_slabs, box, ir,
3773 !(er->Flags & MD_APPENDFILES) ); /* Do not output the reference centers
3774 * again if we are appending */
3778 /* Allocate space for enforced rotation buffer variables */
3779 er->bufsize = nat_max;
3780 snew(er->data, nat_max);
3781 snew(er->xbuf, nat_max);
3782 snew(er->mbuf, nat_max);
3784 /* Buffers for MPI reducing torques, angles, weights (for each group), and V */
3787 er->mpi_bufsize = calc_mpi_bufsize(rot) + 100; /* larger to catch errors */
3788 snew(er->mpi_inbuf, er->mpi_bufsize);
3789 snew(er->mpi_outbuf, er->mpi_bufsize);
3793 er->mpi_bufsize = 0;
3794 er->mpi_inbuf = NULL;
3795 er->mpi_outbuf = NULL;
3798 /* Only do I/O on the MASTER */
3799 er->out_angles = NULL;
3801 er->out_torque = NULL;
3804 er->out_rot = open_rot_out(opt2fn("-ro", nfile, fnm), rot, oenv);
3806 if (rot->nstsout > 0)
3808 if (HaveFlexibleGroups(rot) || HavePotFitGroups(rot) )
3810 er->out_angles = open_angles_out(opt2fn("-ra", nfile, fnm), rot);
3812 if (HaveFlexibleGroups(rot) )
3814 er->out_torque = open_torque_out(opt2fn("-rt", nfile, fnm), rot);
3823 extern void finish_rot(t_rot *rot)
3825 gmx_enfrot_t er; /* Pointer to the enforced rotation buffer variables */
3831 gmx_fio_fclose(er->out_rot);
3835 gmx_fio_fclose(er->out_slabs);
3839 gmx_fio_fclose(er->out_angles);
3843 gmx_fio_fclose(er->out_torque);
3848 /* Rotate the local reference positions and store them in
3849 * erg->xr_loc[0...(nat_loc-1)]
3851 * Note that we already subtracted u or y_c from the reference positions
3852 * in init_rot_group().
3854 static void rotate_local_reference(t_rotgrp *rotg)
3856 gmx_enfrotgrp_t erg;
3860 erg = rotg->enfrotgrp;
3862 for (i = 0; i < erg->nat_loc; i++)
3864 /* Index of this rotation group atom with respect to the whole rotation group */
3865 ii = erg->xc_ref_ind[i];
3867 mvmul(erg->rotmat, rotg->x_ref[ii], erg->xr_loc[i]);
3872 /* Select the PBC representation for each local x position and store that
3873 * for later usage. We assume the right PBC image of an x is the one nearest to
3874 * its rotated reference */
3875 static void choose_pbc_image(rvec x[], t_rotgrp *rotg, matrix box, int npbcdim)
3878 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3882 erg = rotg->enfrotgrp;
3884 for (i = 0; i < erg->nat_loc; i++)
3886 /* Index of a rotation group atom */
3887 ii = erg->ind_loc[i];
3889 /* Get the correctly rotated reference position. The pivot was already
3890 * subtracted in init_rot_group() from the reference positions. Also,
3891 * the reference positions have already been rotated in
3892 * rotate_local_reference(). For the current reference position we thus
3893 * only need to add the pivot again. */
3894 copy_rvec(erg->xr_loc[i], xref);
3895 rvec_inc(xref, erg->xc_ref_center);
3897 copy_correct_pbc_image(x[ii], erg->x_loc_pbc[i], xref, box, npbcdim);
3902 extern void do_rotation(
3909 gmx_wallcycle_t wcycle,
3915 gmx_bool outstep_slab, outstep_rot;
3916 gmx_bool bFlex, bColl;
3917 gmx_enfrot_t er; /* Pointer to the enforced rotation buffer variables */
3918 gmx_enfrotgrp_t erg; /* Pointer to enforced rotation group data */
3920 t_gmx_potfit *fit = NULL; /* For fit type 'potential' determine the fit
3921 angle via the potential minimum */
3923 /* Enforced rotation cycle counting: */
3924 gmx_cycles_t cycles_comp; /* Cycles for the enf. rotation computation
3925 only, does not count communication. This
3926 counter is used for load-balancing */
3935 /* When to output in main rotation output file */
3936 outstep_rot = do_per_step(step, rot->nstrout) && er->bOut;
3937 /* When to output per-slab data */
3938 outstep_slab = do_per_step(step, rot->nstsout) && er->bOut;
3940 /* Output time into rotation output file */
3941 if (outstep_rot && MASTER(cr))
3943 fprintf(er->out_rot, "%12.3e", t);
3946 /**************************************************************************/
3947 /* First do ALL the communication! */
3948 for (g = 0; g < rot->ngrp; g++)
3950 rotg = &rot->grp[g];
3951 erg = rotg->enfrotgrp;
3953 /* Do we have a flexible axis? */
3954 bFlex = ISFLEX(rotg);
3955 /* Do we use a collective (global) set of coordinates? */
3956 bColl = ISCOLL(rotg);
3958 /* Calculate the rotation matrix for this angle: */
3959 erg->degangle = rotg->rate * t;
3960 calc_rotmat(rotg->vec, erg->degangle, erg->rotmat);
3964 /* Transfer the rotation group's positions such that every node has
3965 * all of them. Every node contributes its local positions x and stores
3966 * it in the collective erg->xc array. */
3967 communicate_group_positions(cr, erg->xc, erg->xc_shifts, erg->xc_eshifts, bNS,
3968 x, rotg->nat, erg->nat_loc, erg->ind_loc, erg->xc_ref_ind, erg->xc_old, box);
3972 /* Fill the local masses array;
3973 * this array changes in DD/neighborsearching steps */
3976 for (i = 0; i < erg->nat_loc; i++)
3978 /* Index of local atom w.r.t. the collective rotation group */
3979 ii = erg->xc_ref_ind[i];
3980 erg->m_loc[i] = erg->mc[ii];
3984 /* Calculate Omega*(y_i-y_c) for the local positions */
3985 rotate_local_reference(rotg);
3987 /* Choose the nearest PBC images of the group atoms with respect
3988 * to the rotated reference positions */
3989 choose_pbc_image(x, rotg, box, 3);
3991 /* Get the center of the rotation group */
3992 if ( (rotg->eType == erotgISOPF) || (rotg->eType == erotgPMPF) )
3994 get_center_comm(cr, erg->x_loc_pbc, erg->m_loc, erg->nat_loc, rotg->nat, erg->xc_center);
3998 } /* End of loop over rotation groups */
4000 /**************************************************************************/
4001 /* Done communicating, we can start to count cycles for the load balancing now ... */
4002 cycles_comp = gmx_cycles_read();
4009 for (g = 0; g < rot->ngrp; g++)
4011 rotg = &rot->grp[g];
4012 erg = rotg->enfrotgrp;
4014 bFlex = ISFLEX(rotg);
4015 bColl = ISCOLL(rotg);
4017 if (outstep_rot && MASTER(cr))
4019 fprintf(er->out_rot, "%12.4f", erg->degangle);
4022 /* Calculate angles and rotation matrices for potential fitting: */
4023 if ( (outstep_rot || outstep_slab) && (erotgFitPOT == rotg->eFittype) )
4025 fit = erg->PotAngleFit;
4026 for (i = 0; i < rotg->PotAngle_nstep; i++)
4028 calc_rotmat(rotg->vec, erg->degangle + fit->degangle[i], fit->rotmat[i]);
4030 /* Clear value from last step */
4031 erg->PotAngleFit->V[i] = 0.0;
4035 /* Clear values from last time step */
4037 erg->torque_v = 0.0;
4039 erg->weight_v = 0.0;
4041 switch (rotg->eType)
4047 do_fixed(rotg, outstep_rot, outstep_slab);
4050 do_radial_motion(rotg, outstep_rot, outstep_slab);
4053 do_radial_motion_pf(rotg, x, box, outstep_rot, outstep_slab);
4057 do_radial_motion2(rotg, x, box, outstep_rot, outstep_slab);
4061 /* Subtract the center of the rotation group from the collective positions array
4062 * Also store the center in erg->xc_center since it needs to be subtracted
4063 * in the low level routines from the local coordinates as well */
4064 get_center(erg->xc, erg->mc, rotg->nat, erg->xc_center);
4065 svmul(-1.0, erg->xc_center, transvec);
4066 translate_x(erg->xc, rotg->nat, transvec);
4067 do_flexible(MASTER(cr), er, rotg, g, x, box, t, outstep_rot, outstep_slab);
4071 /* Do NOT subtract the center of mass in the low level routines! */
4072 clear_rvec(erg->xc_center);
4073 do_flexible(MASTER(cr), er, rotg, g, x, box, t, outstep_rot, outstep_slab);
4076 gmx_fatal(FARGS, "No such rotation potential.");
4084 fprintf(stderr, "%s calculation (step %d) took %g seconds.\n", RotStr, step, MPI_Wtime()-t0);
4088 /* Stop the enforced rotation cycle counter and add the computation-only
4089 * cycles to the force cycles for load balancing */
4090 cycles_comp = gmx_cycles_read() - cycles_comp;
4092 if (DOMAINDECOMP(cr) && wcycle)
4094 dd_cycles_add(cr->dd, cycles_comp, ddCyclF);