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39 #include "pull_rotation.h"
49 #include "gromacs/commandline/filenm.h"
50 #include "gromacs/compat/make_unique.h"
51 #include "gromacs/domdec/dlbtiming.h"
52 #include "gromacs/domdec/domdec_struct.h"
53 #include "gromacs/domdec/ga2la.h"
54 #include "gromacs/domdec/localatomset.h"
55 #include "gromacs/domdec/localatomsetmanager.h"
56 #include "gromacs/fileio/gmxfio.h"
57 #include "gromacs/fileio/xvgr.h"
58 #include "gromacs/gmxlib/network.h"
59 #include "gromacs/linearalgebra/nrjac.h"
60 #include "gromacs/math/functions.h"
61 #include "gromacs/math/utilities.h"
62 #include "gromacs/math/vec.h"
63 #include "gromacs/mdlib/groupcoord.h"
64 #include "gromacs/mdlib/mdrun.h"
65 #include "gromacs/mdlib/sim_util.h"
66 #include "gromacs/mdtypes/commrec.h"
67 #include "gromacs/mdtypes/inputrec.h"
68 #include "gromacs/mdtypes/md_enums.h"
69 #include "gromacs/mdtypes/state.h"
70 #include "gromacs/pbcutil/pbc.h"
71 #include "gromacs/timing/cyclecounter.h"
72 #include "gromacs/timing/wallcycle.h"
73 #include "gromacs/topology/mtop_lookup.h"
74 #include "gromacs/topology/mtop_util.h"
75 #include "gromacs/utility/basedefinitions.h"
76 #include "gromacs/utility/fatalerror.h"
77 #include "gromacs/utility/pleasecite.h"
78 #include "gromacs/utility/qsort_threadsafe.h"
79 #include "gromacs/utility/smalloc.h"
81 static char const *RotStr = {"Enforced rotation:"};
83 /* Set the minimum weight for the determination of the slab centers */
84 #define WEIGHT_MIN (10*GMX_FLOAT_MIN)
86 //! Helper structure for sorting positions along rotation vector
87 struct sort_along_vec_t
89 //! Projection of xc on the rotation vector
97 //! Reference position
102 //! Enforced rotation / flexible: determine the angle of each slab
105 //! Number of atoms belonging to this slab
107 /*! \brief The positions belonging to this slab.
109 * In general, this should be all positions of the whole
110 * rotation group, but we leave those away that have a small
113 //! Same for reference
115 //! The weight for each atom
120 //! Helper structure for potential fitting
123 /*! \brief Set of angles for which the potential is calculated.
125 * The optimum fit is determined as the angle for with the
126 * potential is minimal. */
128 //! Potential for the different angles
130 //! Rotation matrix corresponding to the angles
135 //! Enforced rotation data for a single rotation group
138 //! Input parameters for this group
139 const t_rotgrp *rotg = nullptr;
140 //! Index of this group within the set of groups
142 //! Rotation angle in degrees
146 //! The atoms subject to enforced rotation
147 std::unique_ptr<gmx::LocalAtomSet> atomSet;
149 //! The normalized rotation vector
151 //! Rotation potential for this rotation group
153 //! Array to store the forces on the local atoms resulting from enforced rotation potential
156 /* Collective coordinates for the whole rotation group */
157 //! Length of each x_rotref vector after x_rotref has been put into origin
159 //! Center of the rotation group positions, may be mass weighted
161 //! Center of the rotation group reference positions
163 //! Current (collective) positions
165 //! Current (collective) shifts
167 //! Extra shifts since last DD step
169 //! Old (collective) positions
171 //! Normalized form of the current positions
173 //! Reference positions (sorted in the same order as xc when sorted)
175 //! Where is a position found after sorting?
177 //! Collective masses
179 //! Collective masses sorted
181 //! one over the total mass of the rotation group
184 //! Torque in the direction of rotation vector
186 //! Actual angle of the whole rotation group
188 /* Fixed rotation only */
189 //! Weights for angle determination
191 //! Local reference coords, correctly rotated
193 //! Local current coords, correct PBC image
195 //! Masses of the current local atoms
198 /* Flexible rotation only */
199 //! For this many slabs memory is allocated
201 //! Lowermost slab for that the calculation needs to be performed at a given time step
203 //! Uppermost slab ...
205 //! First slab for which ref. center is stored
209 //! Slab buffer region around reference slabs
211 //! First relevant atom for a slab
213 //! Last relevant atom for a slab
215 //! Gaussian-weighted slab center
217 //! Gaussian-weighted slab center for the reference positions
218 rvec *slab_center_ref;
219 //! Sum of gaussian weights in a slab
221 //! Torque T = r x f for each slab. torque_v = m.v = angular momentum in the direction of v
223 //! min_gaussian from t_rotgrp is the minimum value the gaussian must have so that the force is actually evaluated. max_beta is just another way to put it
225 //! Precalculated gaussians for a single atom
227 //! Tells to which slab each precalculated gaussian belongs
229 //! Inner sum of the flexible2 potential per slab; this is precalculated for optimization reasons
230 rvec *slab_innersumvec;
231 //! Holds atom positions and gaussian weights of atoms belonging to a slab
232 gmx_slabdata *slab_data;
234 /* For potential fits with varying angle: */
235 //! Used for fit type 'potential'
236 gmx_potfit *PotAngleFit;
240 //! Enforced rotation data for all groups
243 //! Input parameters.
244 const t_rot *rot = nullptr;
245 //! Output period for main rotation outfile
247 //! Output period for per-slab data
249 //! Output file for rotation data
250 FILE *out_rot = nullptr;
251 //! Output file for torque data
252 FILE *out_torque = nullptr;
253 //! Output file for slab angles for flexible type
254 FILE *out_angles = nullptr;
255 //! Output file for slab centers
256 FILE *out_slabs = nullptr;
257 //! Allocation size of buf
259 //! Coordinate buffer variable for sorting
260 rvec *xbuf = nullptr;
261 //! Masses buffer variable for sorting
262 real *mbuf = nullptr;
263 //! Buffer variable needed for position sorting
264 sort_along_vec_t *data = nullptr;
266 real *mpi_inbuf = nullptr;
268 real *mpi_outbuf = nullptr;
269 //! Allocation size of in & outbuf
271 //! If true, append output files
272 gmx_bool appendFiles = false;
273 //! Used to skip first output when appending to avoid duplicate entries in rotation outfiles
274 gmx_bool bOut = false;
275 //! Stores working data per group
276 std::vector<gmx_enfrotgrp> enfrotgrp;
280 gmx_enfrot::~gmx_enfrot()
284 gmx_fio_fclose(out_rot);
288 gmx_fio_fclose(out_slabs);
292 gmx_fio_fclose(out_angles);
296 gmx_fio_fclose(out_torque);
303 class EnforcedRotation::Impl
306 gmx_enfrot enforcedRotation_;
309 EnforcedRotation::EnforcedRotation() : impl_(new Impl)
313 EnforcedRotation::~EnforcedRotation() = default;
315 gmx_enfrot *EnforcedRotation::getLegacyEnfrot()
317 return &impl_->enforcedRotation_;
322 /* Activate output of forces for correctness checks */
323 /* #define PRINT_FORCES */
325 #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]);
326 #define PRINT_POT_TAU if (MASTER(cr)) { \
327 fprintf(stderr, "potential = %15.8f\n" "torque = %15.8f\n", erg->V, erg->torque_v); \
330 #define PRINT_FORCE_J
331 #define PRINT_POT_TAU
334 /* Shortcuts for often used queries */
335 #define ISFLEX(rg) ( ((rg)->eType == erotgFLEX) || ((rg)->eType == erotgFLEXT) || ((rg)->eType == erotgFLEX2) || ((rg)->eType == erotgFLEX2T) )
336 #define ISCOLL(rg) ( ((rg)->eType == erotgFLEX) || ((rg)->eType == erotgFLEXT) || ((rg)->eType == erotgFLEX2) || ((rg)->eType == erotgFLEX2T) || ((rg)->eType == erotgRMPF) || ((rg)->eType == erotgRM2PF) )
339 /* Does any of the rotation groups use slab decomposition? */
340 static gmx_bool HaveFlexibleGroups(const t_rot *rot)
342 for (int g = 0; g < rot->ngrp; g++)
344 if (ISFLEX(&rot->grp[g]))
354 /* Is for any group the fit angle determined by finding the minimum of the
355 * rotation potential? */
356 static gmx_bool HavePotFitGroups(const t_rot *rot)
358 for (int g = 0; g < rot->ngrp; g++)
360 if (erotgFitPOT == rot->grp[g].eFittype)
370 static double** allocate_square_matrix(int dim)
373 double** mat = nullptr;
377 for (i = 0; i < dim; i++)
386 static void free_square_matrix(double** mat, int dim)
391 for (i = 0; i < dim; i++)
399 /* Return the angle for which the potential is minimal */
400 static real get_fitangle(const gmx_enfrotgrp *erg)
403 real fitangle = -999.9;
404 real pot_min = GMX_FLOAT_MAX;
408 fit = erg->PotAngleFit;
410 for (i = 0; i < erg->rotg->PotAngle_nstep; i++)
412 if (fit->V[i] < pot_min)
415 fitangle = fit->degangle[i];
423 /* Reduce potential angle fit data for this group at this time step? */
424 static inline gmx_bool bPotAngle(const gmx_enfrot *er, const t_rotgrp *rotg, int64_t step)
426 return ( (erotgFitPOT == rotg->eFittype) && (do_per_step(step, er->nstsout) || do_per_step(step, er->nstrout)) );
429 /* Reduce slab torqe data for this group at this time step? */
430 static inline gmx_bool bSlabTau(const gmx_enfrot *er, const t_rotgrp *rotg, int64_t step)
432 return ( (ISFLEX(rotg)) && do_per_step(step, er->nstsout) );
435 /* Output rotation energy, torques, etc. for each rotation group */
436 static void reduce_output(const t_commrec *cr,
437 gmx_enfrot *er, real t, int64_t step)
439 int i, islab, nslabs = 0;
440 int count; /* MPI element counter */
444 /* Fill the MPI buffer with stuff to reduce. If items are added for reduction
445 * here, the MPI buffer size has to be enlarged also in calc_mpi_bufsize() */
449 for (auto &ergRef : er->enfrotgrp)
451 gmx_enfrotgrp *erg = &ergRef;
452 const t_rotgrp *rotg = erg->rotg;
453 nslabs = erg->slab_last - erg->slab_first + 1;
454 er->mpi_inbuf[count++] = erg->V;
455 er->mpi_inbuf[count++] = erg->torque_v;
456 er->mpi_inbuf[count++] = erg->angle_v;
457 er->mpi_inbuf[count++] = erg->weight_v; /* weights are not needed for flex types, but this is just a single value */
459 if (bPotAngle(er, rotg, step))
461 for (i = 0; i < rotg->PotAngle_nstep; i++)
463 er->mpi_inbuf[count++] = erg->PotAngleFit->V[i];
466 if (bSlabTau(er, rotg, step))
468 for (i = 0; i < nslabs; i++)
470 er->mpi_inbuf[count++] = erg->slab_torque_v[i];
474 if (count > er->mpi_bufsize)
476 gmx_fatal(FARGS, "%s MPI buffer overflow, please report this error.", RotStr);
480 MPI_Reduce(er->mpi_inbuf, er->mpi_outbuf, count, GMX_MPI_REAL, MPI_SUM, MASTERRANK(cr), cr->mpi_comm_mygroup);
483 /* Copy back the reduced data from the buffer on the master */
487 for (auto &ergRef : er->enfrotgrp)
489 gmx_enfrotgrp *erg = &ergRef;
490 const t_rotgrp *rotg = erg->rotg;
491 nslabs = erg->slab_last - erg->slab_first + 1;
492 erg->V = er->mpi_outbuf[count++];
493 erg->torque_v = er->mpi_outbuf[count++];
494 erg->angle_v = er->mpi_outbuf[count++];
495 erg->weight_v = er->mpi_outbuf[count++];
497 if (bPotAngle(er, rotg, step))
499 for (int i = 0; i < rotg->PotAngle_nstep; i++)
501 erg->PotAngleFit->V[i] = er->mpi_outbuf[count++];
504 if (bSlabTau(er, rotg, step))
506 for (int i = 0; i < nslabs; i++)
508 erg->slab_torque_v[i] = er->mpi_outbuf[count++];
518 /* Angle and torque for each rotation group */
519 for (auto &ergRef : er->enfrotgrp)
521 gmx_enfrotgrp *erg = &ergRef;
522 const t_rotgrp *rotg = erg->rotg;
523 bFlex = ISFLEX(rotg);
525 /* Output to main rotation output file: */
526 if (do_per_step(step, er->nstrout) )
528 if (erotgFitPOT == rotg->eFittype)
530 fitangle = get_fitangle(erg);
536 fitangle = erg->angle_v; /* RMSD fit angle */
540 fitangle = (erg->angle_v/erg->weight_v)*180.0*M_1_PI;
543 fprintf(er->out_rot, "%12.4f", fitangle);
544 fprintf(er->out_rot, "%12.3e", erg->torque_v);
545 fprintf(er->out_rot, "%12.3e", erg->V);
548 if (do_per_step(step, er->nstsout) )
550 /* Output to torque log file: */
553 fprintf(er->out_torque, "%12.3e%6d", t, erg->groupIndex);
554 for (int i = erg->slab_first; i <= erg->slab_last; i++)
556 islab = i - erg->slab_first; /* slab index */
557 /* Only output if enough weight is in slab */
558 if (erg->slab_weights[islab] > rotg->min_gaussian)
560 fprintf(er->out_torque, "%6d%12.3e", i, erg->slab_torque_v[islab]);
563 fprintf(er->out_torque, "\n");
566 /* Output to angles log file: */
567 if (erotgFitPOT == rotg->eFittype)
569 fprintf(er->out_angles, "%12.3e%6d%12.4f", t, erg->groupIndex, erg->degangle);
570 /* Output energies at a set of angles around the reference angle */
571 for (int i = 0; i < rotg->PotAngle_nstep; i++)
573 fprintf(er->out_angles, "%12.3e", erg->PotAngleFit->V[i]);
575 fprintf(er->out_angles, "\n");
579 if (do_per_step(step, er->nstrout) )
581 fprintf(er->out_rot, "\n");
587 /* Add the forces from enforced rotation potential to the local forces.
588 * Should be called after the SR forces have been evaluated */
589 real add_rot_forces(gmx_enfrot *er,
590 rvec f[], const t_commrec *cr, int64_t step, real t)
592 real Vrot = 0.0; /* If more than one rotation group is present, Vrot
593 assembles the local parts from all groups */
595 /* Loop over enforced rotation groups (usually 1, though)
596 * Apply the forces from rotation potentials */
597 for (auto &ergRef : er->enfrotgrp)
599 gmx_enfrotgrp *erg = &ergRef;
600 Vrot += erg->V; /* add the local parts from the nodes */
601 const auto &localRotationGroupIndex = erg->atomSet->localIndex();
602 for (gmx::index l = 0; l < localRotationGroupIndex.size(); l++)
604 /* Get the right index of the local force */
605 int ii = localRotationGroupIndex[l];
607 rvec_inc(f[ii], erg->f_rot_loc[l]);
611 /* Reduce energy,torque, angles etc. to get the sum values (per rotation group)
612 * on the master and output these values to file. */
613 if ( (do_per_step(step, er->nstrout) || do_per_step(step, er->nstsout)) && er->bOut)
615 reduce_output(cr, er, t, step);
618 /* When appending, er->bOut is FALSE the first time to avoid duplicate entries */
627 /* The Gaussian norm is chosen such that the sum of the gaussian functions
628 * over the slabs is approximately 1.0 everywhere */
629 #define GAUSS_NORM 0.569917543430618
632 /* Calculate the maximum beta that leads to a gaussian larger min_gaussian,
633 * also does some checks
635 static double calc_beta_max(real min_gaussian, real slab_dist)
641 /* Actually the next two checks are already made in grompp */
644 gmx_fatal(FARGS, "Slab distance of flexible rotation groups must be >=0 !");
646 if (min_gaussian <= 0)
648 gmx_fatal(FARGS, "Cutoff value for Gaussian must be > 0. (You requested %f)");
651 /* Define the sigma value */
652 sigma = 0.7*slab_dist;
654 /* Calculate the argument for the logarithm and check that the log() result is negative or 0 */
655 arg = min_gaussian/GAUSS_NORM;
658 gmx_fatal(FARGS, "min_gaussian of flexible rotation groups must be <%g", GAUSS_NORM);
661 return std::sqrt(-2.0*sigma*sigma*log(min_gaussian/GAUSS_NORM));
665 static inline real calc_beta(rvec curr_x, const gmx_enfrotgrp *erg, int n)
667 return iprod(curr_x, erg->vec) - erg->rotg->slab_dist * n;
671 static inline real gaussian_weight(rvec curr_x, const gmx_enfrotgrp *erg, int n)
673 const real norm = GAUSS_NORM;
677 /* Define the sigma value */
678 sigma = 0.7*erg->rotg->slab_dist;
679 /* Calculate the Gaussian value of slab n for position curr_x */
680 return norm * exp( -0.5 * gmx::square( calc_beta(curr_x, erg, n)/sigma ) );
684 /* Returns the weight in a single slab, also calculates the Gaussian- and mass-
685 * weighted sum of positions for that slab */
686 static real get_slab_weight(int j, const gmx_enfrotgrp *erg,
687 rvec xc[], const real mc[], rvec *x_weighted_sum)
689 rvec curr_x; /* The position of an atom */
690 rvec curr_x_weighted; /* The gaussian-weighted position */
691 real gaussian; /* A single gaussian weight */
692 real wgauss; /* gaussian times current mass */
693 real slabweight = 0.0; /* The sum of weights in the slab */
695 clear_rvec(*x_weighted_sum);
697 /* Loop over all atoms in the rotation group */
698 for (int i = 0; i < erg->rotg->nat; i++)
700 copy_rvec(xc[i], curr_x);
701 gaussian = gaussian_weight(curr_x, erg, j);
702 wgauss = gaussian * mc[i];
703 svmul(wgauss, curr_x, curr_x_weighted);
704 rvec_add(*x_weighted_sum, curr_x_weighted, *x_weighted_sum);
705 slabweight += wgauss;
706 } /* END of loop over rotation group atoms */
712 static void get_slab_centers(
713 gmx_enfrotgrp *erg, /* Enforced rotation group working data */
714 rvec *xc, /* The rotation group positions; will
715 typically be enfrotgrp->xc, but at first call
716 it is enfrotgrp->xc_ref */
717 real *mc, /* The masses of the rotation group atoms */
718 real time, /* Used for output only */
719 FILE *out_slabs, /* For outputting center per slab information */
720 gmx_bool bOutStep, /* Is this an output step? */
721 gmx_bool bReference) /* If this routine is called from
722 init_rot_group we need to store
723 the reference slab centers */
725 /* Loop over slabs */
726 for (int j = erg->slab_first; j <= erg->slab_last; j++)
728 int slabIndex = j - erg->slab_first;
729 erg->slab_weights[slabIndex] = get_slab_weight(j, erg, xc, mc, &erg->slab_center[slabIndex]);
731 /* We can do the calculations ONLY if there is weight in the slab! */
732 if (erg->slab_weights[slabIndex] > WEIGHT_MIN)
734 svmul(1.0/erg->slab_weights[slabIndex], erg->slab_center[slabIndex], erg->slab_center[slabIndex]);
738 /* We need to check this here, since we divide through slab_weights
739 * in the flexible low-level routines! */
740 gmx_fatal(FARGS, "Not enough weight in slab %d. Slab center cannot be determined!", j);
743 /* At first time step: save the centers of the reference structure */
746 copy_rvec(erg->slab_center[slabIndex], erg->slab_center_ref[slabIndex]);
748 } /* END of loop over slabs */
750 /* Output on the master */
751 if ( (nullptr != out_slabs) && bOutStep)
753 fprintf(out_slabs, "%12.3e%6d", time, erg->groupIndex);
754 for (int j = erg->slab_first; j <= erg->slab_last; j++)
756 int slabIndex = j - erg->slab_first;
757 fprintf(out_slabs, "%6d%12.3e%12.3e%12.3e",
758 j, erg->slab_center[slabIndex][XX], erg->slab_center[slabIndex][YY], erg->slab_center[slabIndex][ZZ]);
760 fprintf(out_slabs, "\n");
765 static void calc_rotmat(
767 real degangle, /* Angle alpha of rotation at time t in degrees */
768 matrix rotmat) /* Rotation matrix */
770 real radangle; /* Rotation angle in radians */
771 real cosa; /* cosine alpha */
772 real sina; /* sine alpha */
773 real OMcosa; /* 1 - cos(alpha) */
774 real dumxy, dumxz, dumyz; /* save computations */
775 rvec rot_vec; /* Rotate around rot_vec ... */
778 radangle = degangle * M_PI/180.0;
779 copy_rvec(vec, rot_vec );
781 /* Precompute some variables: */
782 cosa = cos(radangle);
783 sina = sin(radangle);
785 dumxy = rot_vec[XX]*rot_vec[YY]*OMcosa;
786 dumxz = rot_vec[XX]*rot_vec[ZZ]*OMcosa;
787 dumyz = rot_vec[YY]*rot_vec[ZZ]*OMcosa;
789 /* Construct the rotation matrix for this rotation group: */
791 rotmat[XX][XX] = cosa + rot_vec[XX]*rot_vec[XX]*OMcosa;
792 rotmat[YY][XX] = dumxy + rot_vec[ZZ]*sina;
793 rotmat[ZZ][XX] = dumxz - rot_vec[YY]*sina;
795 rotmat[XX][YY] = dumxy - rot_vec[ZZ]*sina;
796 rotmat[YY][YY] = cosa + rot_vec[YY]*rot_vec[YY]*OMcosa;
797 rotmat[ZZ][YY] = dumyz + rot_vec[XX]*sina;
799 rotmat[XX][ZZ] = dumxz + rot_vec[YY]*sina;
800 rotmat[YY][ZZ] = dumyz - rot_vec[XX]*sina;
801 rotmat[ZZ][ZZ] = cosa + rot_vec[ZZ]*rot_vec[ZZ]*OMcosa;
806 for (iii = 0; iii < 3; iii++)
808 for (jjj = 0; jjj < 3; jjj++)
810 fprintf(stderr, " %10.8f ", rotmat[iii][jjj]);
812 fprintf(stderr, "\n");
818 /* Calculates torque on the rotation axis tau = position x force */
819 static inline real torque(const rvec rotvec, /* rotation vector; MUST be normalized! */
820 rvec force, /* force */
821 rvec x, /* position of atom on which the force acts */
822 rvec pivot) /* pivot point of rotation axis */
827 /* Subtract offset */
828 rvec_sub(x, pivot, vectmp);
830 /* position x force */
831 cprod(vectmp, force, tau);
833 /* Return the part of the torque which is parallel to the rotation vector */
834 return iprod(tau, rotvec);
838 /* Right-aligned output of value with standard width */
839 static void print_aligned(FILE *fp, char const *str)
841 fprintf(fp, "%12s", str);
845 /* Right-aligned output of value with standard short width */
846 static void print_aligned_short(FILE *fp, char const *str)
848 fprintf(fp, "%6s", str);
852 static FILE *open_output_file(const char *fn, int steps, const char what[])
857 fp = gmx_ffopen(fn, "w");
859 fprintf(fp, "# Output of %s is written in intervals of %d time step%s.\n#\n",
860 what, steps, steps > 1 ? "s" : "");
866 /* Open output file for slab center data. Call on master only */
867 static FILE *open_slab_out(const char *fn,
874 fp = gmx_fio_fopen(fn, "a");
878 fp = open_output_file(fn, er->nstsout, "gaussian weighted slab centers");
880 for (auto &ergRef : er->enfrotgrp)
882 gmx_enfrotgrp *erg = &ergRef;
883 if (ISFLEX(erg->rotg))
885 fprintf(fp, "# Rotation group %d (%s), slab distance %f nm, %s.\n",
886 erg->groupIndex, erotg_names[erg->rotg->eType], erg->rotg->slab_dist,
887 erg->rotg->bMassW ? "centers of mass" : "geometrical centers");
891 fprintf(fp, "# Reference centers are listed first (t=-1).\n");
892 fprintf(fp, "# The following columns have the syntax:\n");
894 print_aligned_short(fp, "t");
895 print_aligned_short(fp, "grp");
896 /* Print legend for the first two entries only ... */
897 for (int i = 0; i < 2; i++)
899 print_aligned_short(fp, "slab");
900 print_aligned(fp, "X center");
901 print_aligned(fp, "Y center");
902 print_aligned(fp, "Z center");
904 fprintf(fp, " ...\n");
912 /* Adds 'buf' to 'str' */
913 static void add_to_string(char **str, char *buf)
918 len = strlen(*str) + strlen(buf) + 1;
924 static void add_to_string_aligned(char **str, char *buf)
926 char buf_aligned[STRLEN];
928 sprintf(buf_aligned, "%12s", buf);
929 add_to_string(str, buf_aligned);
933 /* Open output file and print some general information about the rotation groups.
934 * Call on master only */
935 static FILE *open_rot_out(const char *fn,
936 const gmx_output_env_t *oenv,
941 const char **setname;
942 char buf[50], buf2[75];
944 char *LegendStr = nullptr;
945 const t_rot *rot = er->rot;
949 fp = gmx_fio_fopen(fn, "a");
953 fp = xvgropen(fn, "Rotation angles and energy", "Time (ps)", "angles (degrees) and energies (kJ/mol)", oenv);
954 fprintf(fp, "# Output of enforced rotation data is written in intervals of %d time step%s.\n#\n", er->nstrout, er->nstrout > 1 ? "s" : "");
955 fprintf(fp, "# The scalar tau is the torque (kJ/mol) in the direction of the rotation vector v.\n");
956 fprintf(fp, "# To obtain the vectorial torque, multiply tau with the group's rot-vec.\n");
957 fprintf(fp, "# For flexible groups, tau(t,n) from all slabs n have been summed in a single value tau(t) here.\n");
958 fprintf(fp, "# The torques tau(t,n) are found in the rottorque.log (-rt) output file\n");
960 for (int g = 0; g < rot->ngrp; g++)
962 const t_rotgrp *rotg = &rot->grp[g];
963 const gmx_enfrotgrp *erg = &er->enfrotgrp[g];
964 bFlex = ISFLEX(rotg);
967 fprintf(fp, "# ROTATION GROUP %d, potential type '%s':\n", g, erotg_names[rotg->eType]);
968 fprintf(fp, "# rot-massw%d %s\n", g, yesno_names[rotg->bMassW]);
969 fprintf(fp, "# rot-vec%d %12.5e %12.5e %12.5e\n", g, erg->vec[XX], erg->vec[YY], erg->vec[ZZ]);
970 fprintf(fp, "# rot-rate%d %12.5e degrees/ps\n", g, rotg->rate);
971 fprintf(fp, "# rot-k%d %12.5e kJ/(mol*nm^2)\n", g, rotg->k);
972 if (rotg->eType == erotgISO || rotg->eType == erotgPM || rotg->eType == erotgRM || rotg->eType == erotgRM2)
974 fprintf(fp, "# rot-pivot%d %12.5e %12.5e %12.5e nm\n", g, rotg->pivot[XX], rotg->pivot[YY], rotg->pivot[ZZ]);
979 fprintf(fp, "# rot-slab-distance%d %f nm\n", g, rotg->slab_dist);
980 fprintf(fp, "# rot-min-gaussian%d %12.5e\n", g, rotg->min_gaussian);
983 /* Output the centers of the rotation groups for the pivot-free potentials */
984 if ((rotg->eType == erotgISOPF) || (rotg->eType == erotgPMPF) || (rotg->eType == erotgRMPF) || (rotg->eType == erotgRM2PF
985 || (rotg->eType == erotgFLEXT) || (rotg->eType == erotgFLEX2T)) )
987 fprintf(fp, "# ref. grp. %d center %12.5e %12.5e %12.5e\n", g,
988 erg->xc_ref_center[XX], erg->xc_ref_center[YY], erg->xc_ref_center[ZZ]);
990 fprintf(fp, "# grp. %d init.center %12.5e %12.5e %12.5e\n", g,
991 erg->xc_center[XX], erg->xc_center[YY], erg->xc_center[ZZ]);
994 if ( (rotg->eType == erotgRM2) || (rotg->eType == erotgFLEX2) || (rotg->eType == erotgFLEX2T) )
996 fprintf(fp, "# rot-eps%d %12.5e nm^2\n", g, rotg->eps);
998 if (erotgFitPOT == rotg->eFittype)
1001 fprintf(fp, "# theta_fit%d is determined by first evaluating the potential for %d angles around theta_ref%d.\n",
1002 g, rotg->PotAngle_nstep, g);
1003 fprintf(fp, "# The fit angle is the one with the smallest potential. It is given as the deviation\n");
1004 fprintf(fp, "# from the reference angle, i.e. if theta_ref=X and theta_fit=Y, then the angle with\n");
1005 fprintf(fp, "# minimal value of the potential is X+Y. Angular resolution is %g degrees.\n", rotg->PotAngle_step);
1009 /* Print a nice legend */
1011 LegendStr[0] = '\0';
1012 sprintf(buf, "# %6s", "time");
1013 add_to_string_aligned(&LegendStr, buf);
1016 snew(setname, 4*rot->ngrp);
1018 for (int g = 0; g < rot->ngrp; g++)
1020 sprintf(buf, "theta_ref%d", g);
1021 add_to_string_aligned(&LegendStr, buf);
1023 sprintf(buf2, "%s (degrees)", buf);
1024 setname[nsets] = gmx_strdup(buf2);
1027 for (int g = 0; g < rot->ngrp; g++)
1029 const t_rotgrp *rotg = &rot->grp[g];
1030 bFlex = ISFLEX(rotg);
1032 /* For flexible axis rotation we use RMSD fitting to determine the
1033 * actual angle of the rotation group */
1034 if (bFlex || erotgFitPOT == rotg->eFittype)
1036 sprintf(buf, "theta_fit%d", g);
1040 sprintf(buf, "theta_av%d", g);
1042 add_to_string_aligned(&LegendStr, buf);
1043 sprintf(buf2, "%s (degrees)", buf);
1044 setname[nsets] = gmx_strdup(buf2);
1047 sprintf(buf, "tau%d", g);
1048 add_to_string_aligned(&LegendStr, buf);
1049 sprintf(buf2, "%s (kJ/mol)", buf);
1050 setname[nsets] = gmx_strdup(buf2);
1053 sprintf(buf, "energy%d", g);
1054 add_to_string_aligned(&LegendStr, buf);
1055 sprintf(buf2, "%s (kJ/mol)", buf);
1056 setname[nsets] = gmx_strdup(buf2);
1063 xvgr_legend(fp, nsets, setname, oenv);
1067 fprintf(fp, "#\n# Legend for the following data columns:\n");
1068 fprintf(fp, "%s\n", LegendStr);
1078 /* Call on master only */
1079 static FILE *open_angles_out(const char *fn,
1084 const t_rot *rot = er->rot;
1086 if (er->appendFiles)
1088 fp = gmx_fio_fopen(fn, "a");
1092 /* Open output file and write some information about it's structure: */
1093 fp = open_output_file(fn, er->nstsout, "rotation group angles");
1094 fprintf(fp, "# All angles given in degrees, time in ps.\n");
1095 for (int g = 0; g < rot->ngrp; g++)
1097 const t_rotgrp *rotg = &rot->grp[g];
1098 const gmx_enfrotgrp *erg = &er->enfrotgrp[g];
1100 /* Output for this group happens only if potential type is flexible or
1101 * if fit type is potential! */
1102 if (ISFLEX(rotg) || (erotgFitPOT == rotg->eFittype) )
1106 sprintf(buf, " slab distance %f nm, ", rotg->slab_dist);
1113 fprintf(fp, "#\n# ROTATION GROUP %d '%s',%s fit type '%s'.\n",
1114 g, erotg_names[rotg->eType], buf, erotg_fitnames[rotg->eFittype]);
1116 /* Special type of fitting using the potential minimum. This is
1117 * done for the whole group only, not for the individual slabs. */
1118 if (erotgFitPOT == rotg->eFittype)
1120 fprintf(fp, "# To obtain theta_fit%d, the potential is evaluated for %d angles around theta_ref%d\n", g, rotg->PotAngle_nstep, g);
1121 fprintf(fp, "# The fit angle in the rotation standard outfile is the one with minimal energy E(theta_fit) [kJ/mol].\n");
1125 fprintf(fp, "# Legend for the group %d data columns:\n", g);
1127 print_aligned_short(fp, "time");
1128 print_aligned_short(fp, "grp");
1129 print_aligned(fp, "theta_ref");
1131 if (erotgFitPOT == rotg->eFittype)
1133 /* Output the set of angles around the reference angle */
1134 for (int i = 0; i < rotg->PotAngle_nstep; i++)
1136 sprintf(buf, "E(%g)", erg->PotAngleFit->degangle[i]);
1137 print_aligned(fp, buf);
1142 /* Output fit angle for each slab */
1143 print_aligned_short(fp, "slab");
1144 print_aligned_short(fp, "atoms");
1145 print_aligned(fp, "theta_fit");
1146 print_aligned_short(fp, "slab");
1147 print_aligned_short(fp, "atoms");
1148 print_aligned(fp, "theta_fit");
1149 fprintf(fp, " ...");
1161 /* Open torque output file and write some information about it's structure.
1162 * Call on master only */
1163 static FILE *open_torque_out(const char *fn,
1167 const t_rot *rot = er->rot;
1169 if (er->appendFiles)
1171 fp = gmx_fio_fopen(fn, "a");
1175 fp = open_output_file(fn, er->nstsout, "torques");
1177 for (int g = 0; g < rot->ngrp; g++)
1179 const t_rotgrp *rotg = &rot->grp[g];
1180 const gmx_enfrotgrp *erg = &er->enfrotgrp[g];
1183 fprintf(fp, "# Rotation group %d (%s), slab distance %f nm.\n", g, erotg_names[rotg->eType], rotg->slab_dist);
1184 fprintf(fp, "# The scalar tau is the torque (kJ/mol) in the direction of the rotation vector.\n");
1185 fprintf(fp, "# To obtain the vectorial torque, multiply tau with\n");
1186 fprintf(fp, "# rot-vec%d %10.3e %10.3e %10.3e\n", g, erg->vec[XX], erg->vec[YY], erg->vec[ZZ]);
1190 fprintf(fp, "# Legend for the following data columns: (tau=torque for that slab):\n");
1192 print_aligned_short(fp, "t");
1193 print_aligned_short(fp, "grp");
1194 print_aligned_short(fp, "slab");
1195 print_aligned(fp, "tau");
1196 print_aligned_short(fp, "slab");
1197 print_aligned(fp, "tau");
1198 fprintf(fp, " ...\n");
1206 static void swap_val(double* vec, int i, int j)
1208 double tmp = vec[j];
1216 static void swap_col(double **mat, int i, int j)
1218 double tmp[3] = {mat[0][j], mat[1][j], mat[2][j]};
1221 mat[0][j] = mat[0][i];
1222 mat[1][j] = mat[1][i];
1223 mat[2][j] = mat[2][i];
1231 /* Eigenvectors are stored in columns of eigen_vec */
1232 static void diagonalize_symmetric(
1240 jacobi(matrix, 3, eigenval, eigen_vec, &n_rot);
1242 /* sort in ascending order */
1243 if (eigenval[0] > eigenval[1])
1245 swap_val(eigenval, 0, 1);
1246 swap_col(eigen_vec, 0, 1);
1248 if (eigenval[1] > eigenval[2])
1250 swap_val(eigenval, 1, 2);
1251 swap_col(eigen_vec, 1, 2);
1253 if (eigenval[0] > eigenval[1])
1255 swap_val(eigenval, 0, 1);
1256 swap_col(eigen_vec, 0, 1);
1261 static void align_with_z(
1262 rvec* s, /* Structure to align */
1267 rvec zet = {0.0, 0.0, 1.0};
1268 rvec rot_axis = {0.0, 0.0, 0.0};
1269 rvec *rotated_str = nullptr;
1275 snew(rotated_str, natoms);
1277 /* Normalize the axis */
1278 ooanorm = 1.0/norm(axis);
1279 svmul(ooanorm, axis, axis);
1281 /* Calculate the angle for the fitting procedure */
1282 cprod(axis, zet, rot_axis);
1283 angle = acos(axis[2]);
1289 /* Calculate the rotation matrix */
1290 calc_rotmat(rot_axis, angle*180.0/M_PI, rotmat);
1292 /* Apply the rotation matrix to s */
1293 for (i = 0; i < natoms; i++)
1295 for (j = 0; j < 3; j++)
1297 for (k = 0; k < 3; k++)
1299 rotated_str[i][j] += rotmat[j][k]*s[i][k];
1304 /* Rewrite the rotated structure to s */
1305 for (i = 0; i < natoms; i++)
1307 for (j = 0; j < 3; j++)
1309 s[i][j] = rotated_str[i][j];
1317 static void calc_correl_matrix(rvec* Xstr, rvec* Ystr, double** Rmat, int natoms)
1322 for (i = 0; i < 3; i++)
1324 for (j = 0; j < 3; j++)
1330 for (i = 0; i < 3; i++)
1332 for (j = 0; j < 3; j++)
1334 for (k = 0; k < natoms; k++)
1336 Rmat[i][j] += Ystr[k][i] * Xstr[k][j];
1343 static void weigh_coords(rvec* str, real* weight, int natoms)
1348 for (i = 0; i < natoms; i++)
1350 for (j = 0; j < 3; j++)
1352 str[i][j] *= std::sqrt(weight[i]);
1358 static real opt_angle_analytic(
1368 rvec *ref_s_1 = nullptr;
1369 rvec *act_s_1 = nullptr;
1371 double **Rmat, **RtR, **eigvec;
1373 double V[3][3], WS[3][3];
1374 double rot_matrix[3][3];
1378 /* Do not change the original coordinates */
1379 snew(ref_s_1, natoms);
1380 snew(act_s_1, natoms);
1381 for (i = 0; i < natoms; i++)
1383 copy_rvec(ref_s[i], ref_s_1[i]);
1384 copy_rvec(act_s[i], act_s_1[i]);
1387 /* Translate the structures to the origin */
1388 shift[XX] = -ref_com[XX];
1389 shift[YY] = -ref_com[YY];
1390 shift[ZZ] = -ref_com[ZZ];
1391 translate_x(ref_s_1, natoms, shift);
1393 shift[XX] = -act_com[XX];
1394 shift[YY] = -act_com[YY];
1395 shift[ZZ] = -act_com[ZZ];
1396 translate_x(act_s_1, natoms, shift);
1398 /* Align rotation axis with z */
1399 align_with_z(ref_s_1, natoms, axis);
1400 align_with_z(act_s_1, natoms, axis);
1402 /* Correlation matrix */
1403 Rmat = allocate_square_matrix(3);
1405 for (i = 0; i < natoms; i++)
1407 ref_s_1[i][2] = 0.0;
1408 act_s_1[i][2] = 0.0;
1411 /* Weight positions with sqrt(weight) */
1412 if (nullptr != weight)
1414 weigh_coords(ref_s_1, weight, natoms);
1415 weigh_coords(act_s_1, weight, natoms);
1418 /* Calculate correlation matrices R=YXt (X=ref_s; Y=act_s) */
1419 calc_correl_matrix(ref_s_1, act_s_1, Rmat, natoms);
1422 RtR = allocate_square_matrix(3);
1423 for (i = 0; i < 3; i++)
1425 for (j = 0; j < 3; j++)
1427 for (k = 0; k < 3; k++)
1429 RtR[i][j] += Rmat[k][i] * Rmat[k][j];
1433 /* Diagonalize RtR */
1435 for (i = 0; i < 3; i++)
1440 diagonalize_symmetric(RtR, eigvec, eigval);
1441 swap_col(eigvec, 0, 1);
1442 swap_col(eigvec, 1, 2);
1443 swap_val(eigval, 0, 1);
1444 swap_val(eigval, 1, 2);
1447 for (i = 0; i < 3; i++)
1449 for (j = 0; j < 3; j++)
1456 for (i = 0; i < 2; i++)
1458 for (j = 0; j < 2; j++)
1460 WS[i][j] = eigvec[i][j] / std::sqrt(eigval[j]);
1464 for (i = 0; i < 3; i++)
1466 for (j = 0; j < 3; j++)
1468 for (k = 0; k < 3; k++)
1470 V[i][j] += Rmat[i][k]*WS[k][j];
1474 free_square_matrix(Rmat, 3);
1476 /* Calculate optimal rotation matrix */
1477 for (i = 0; i < 3; i++)
1479 for (j = 0; j < 3; j++)
1481 rot_matrix[i][j] = 0.0;
1485 for (i = 0; i < 3; i++)
1487 for (j = 0; j < 3; j++)
1489 for (k = 0; k < 3; k++)
1491 rot_matrix[i][j] += eigvec[i][k]*V[j][k];
1495 rot_matrix[2][2] = 1.0;
1497 /* In some cases abs(rot_matrix[0][0]) can be slighly larger
1498 * than unity due to numerical inacurracies. To be able to calculate
1499 * the acos function, we put these values back in range. */
1500 if (rot_matrix[0][0] > 1.0)
1502 rot_matrix[0][0] = 1.0;
1504 else if (rot_matrix[0][0] < -1.0)
1506 rot_matrix[0][0] = -1.0;
1509 /* Determine the optimal rotation angle: */
1510 opt_angle = (-1.0)*acos(rot_matrix[0][0])*180.0/M_PI;
1511 if (rot_matrix[0][1] < 0.0)
1513 opt_angle = (-1.0)*opt_angle;
1516 /* Give back some memory */
1517 free_square_matrix(RtR, 3);
1520 for (i = 0; i < 3; i++)
1526 return static_cast<real>(opt_angle);
1530 /* Determine angle of the group by RMSD fit to the reference */
1531 /* Not parallelized, call this routine only on the master */
1532 static real flex_fit_angle(gmx_enfrotgrp *erg)
1534 rvec *fitcoords = nullptr;
1535 rvec center; /* Center of positions passed to the fit routine */
1536 real fitangle; /* Angle of the rotation group derived by fitting */
1540 /* Get the center of the rotation group.
1541 * Note, again, erg->xc has been sorted in do_flexible */
1542 get_center(erg->xc, erg->mc_sorted, erg->rotg->nat, center);
1544 /* === Determine the optimal fit angle for the rotation group === */
1545 if (erg->rotg->eFittype == erotgFitNORM)
1547 /* Normalize every position to it's reference length */
1548 for (int i = 0; i < erg->rotg->nat; i++)
1550 /* Put the center of the positions into the origin */
1551 rvec_sub(erg->xc[i], center, coord);
1552 /* Determine the scaling factor for the length: */
1553 scal = erg->xc_ref_length[erg->xc_sortind[i]] / norm(coord);
1554 /* Get position, multiply with the scaling factor and save */
1555 svmul(scal, coord, erg->xc_norm[i]);
1557 fitcoords = erg->xc_norm;
1561 fitcoords = erg->xc;
1563 /* From the point of view of the current positions, the reference has rotated
1564 * backwards. Since we output the angle relative to the fixed reference,
1565 * we need the minus sign. */
1566 fitangle = -opt_angle_analytic(erg->xc_ref_sorted, fitcoords, erg->mc_sorted,
1567 erg->rotg->nat, erg->xc_ref_center, center, erg->vec);
1573 /* Determine actual angle of each slab by RMSD fit to the reference */
1574 /* Not parallelized, call this routine only on the master */
1575 static void flex_fit_angle_perslab(
1582 rvec act_center; /* Center of actual positions that are passed to the fit routine */
1583 rvec ref_center; /* Same for the reference positions */
1584 real fitangle; /* Angle of a slab derived from an RMSD fit to
1585 * the reference structure at t=0 */
1587 real OOm_av; /* 1/average_mass of a rotation group atom */
1588 real m_rel; /* Relative mass of a rotation group atom */
1591 /* Average mass of a rotation group atom: */
1592 OOm_av = erg->invmass*erg->rotg->nat;
1594 /**********************************/
1595 /* First collect the data we need */
1596 /**********************************/
1598 /* Collect the data for the individual slabs */
1599 for (int n = erg->slab_first; n <= erg->slab_last; n++)
1601 int slabIndex = n - erg->slab_first; /* slab index */
1602 sd = &(erg->slab_data[slabIndex]);
1603 sd->nat = erg->lastatom[slabIndex]-erg->firstatom[slabIndex]+1;
1606 /* Loop over the relevant atoms in the slab */
1607 for (int l = erg->firstatom[slabIndex]; l <= erg->lastatom[slabIndex]; l++)
1609 /* Current position of this atom: x[ii][XX/YY/ZZ] */
1610 copy_rvec(erg->xc[l], curr_x);
1612 /* The (unrotated) reference position of this atom is copied to ref_x.
1613 * Beware, the xc coords have been sorted in do_flexible */
1614 copy_rvec(erg->xc_ref_sorted[l], ref_x);
1616 /* Save data for doing angular RMSD fit later */
1617 /* Save the current atom position */
1618 copy_rvec(curr_x, sd->x[ind]);
1619 /* Save the corresponding reference position */
1620 copy_rvec(ref_x, sd->ref[ind]);
1622 /* Maybe also mass-weighting was requested. If yes, additionally
1623 * multiply the weights with the relative mass of the atom. If not,
1624 * multiply with unity. */
1625 m_rel = erg->mc_sorted[l]*OOm_av;
1627 /* Save the weight for this atom in this slab */
1628 sd->weight[ind] = gaussian_weight(curr_x, erg, n) * m_rel;
1630 /* Next atom in this slab */
1635 /******************************/
1636 /* Now do the fit calculation */
1637 /******************************/
1639 fprintf(fp, "%12.3e%6d%12.3f", t, erg->groupIndex, degangle);
1641 /* === Now do RMSD fitting for each slab === */
1642 /* We require at least SLAB_MIN_ATOMS in a slab, such that the fit makes sense. */
1643 #define SLAB_MIN_ATOMS 4
1645 for (int n = erg->slab_first; n <= erg->slab_last; n++)
1647 int slabIndex = n - erg->slab_first; /* slab index */
1648 sd = &(erg->slab_data[slabIndex]);
1649 if (sd->nat >= SLAB_MIN_ATOMS)
1651 /* Get the center of the slabs reference and current positions */
1652 get_center(sd->ref, sd->weight, sd->nat, ref_center);
1653 get_center(sd->x, sd->weight, sd->nat, act_center);
1654 if (erg->rotg->eFittype == erotgFitNORM)
1656 /* Normalize every position to it's reference length
1657 * prior to performing the fit */
1658 for (int i = 0; i < sd->nat; i++) /* Center */
1660 rvec_dec(sd->ref[i], ref_center);
1661 rvec_dec(sd->x[i], act_center);
1662 /* Normalize x_i such that it gets the same length as ref_i */
1663 svmul( norm(sd->ref[i])/norm(sd->x[i]), sd->x[i], sd->x[i] );
1665 /* We already subtracted the centers */
1666 clear_rvec(ref_center);
1667 clear_rvec(act_center);
1669 fitangle = -opt_angle_analytic(sd->ref, sd->x, sd->weight, sd->nat,
1670 ref_center, act_center, erg->vec);
1671 fprintf(fp, "%6d%6d%12.3f", n, sd->nat, fitangle);
1676 #undef SLAB_MIN_ATOMS
1680 /* Shift x with is */
1681 static inline void shift_single_coord(const matrix box, rvec x, const ivec is)
1692 x[XX] += tx*box[XX][XX]+ty*box[YY][XX]+tz*box[ZZ][XX];
1693 x[YY] += ty*box[YY][YY]+tz*box[ZZ][YY];
1694 x[ZZ] += tz*box[ZZ][ZZ];
1698 x[XX] += tx*box[XX][XX];
1699 x[YY] += ty*box[YY][YY];
1700 x[ZZ] += tz*box[ZZ][ZZ];
1705 /* Determine the 'home' slab of this atom which is the
1706 * slab with the highest Gaussian weight of all */
1707 #define round(a) (int)((a)+0.5)
1708 static inline int get_homeslab(
1709 rvec curr_x, /* The position for which the home slab shall be determined */
1710 const rvec rotvec, /* The rotation vector */
1711 real slabdist) /* The slab distance */
1716 /* The distance of the atom to the coordinate center (where the
1717 * slab with index 0) is */
1718 dist = iprod(rotvec, curr_x);
1720 return round(dist / slabdist);
1724 /* For a local atom determine the relevant slabs, i.e. slabs in
1725 * which the gaussian is larger than min_gaussian
1727 static int get_single_atom_gaussians(
1732 /* Determine the 'home' slab of this atom: */
1733 int homeslab = get_homeslab(curr_x, erg->vec, erg->rotg->slab_dist);
1735 /* First determine the weight in the atoms home slab: */
1736 real g = gaussian_weight(curr_x, erg, homeslab);
1738 erg->gn_atom[count] = g;
1739 erg->gn_slabind[count] = homeslab;
1743 /* Determine the max slab */
1744 int slab = homeslab;
1745 while (g > erg->rotg->min_gaussian)
1748 g = gaussian_weight(curr_x, erg, slab);
1749 erg->gn_slabind[count] = slab;
1750 erg->gn_atom[count] = g;
1755 /* Determine the min slab */
1760 g = gaussian_weight(curr_x, erg, slab);
1761 erg->gn_slabind[count] = slab;
1762 erg->gn_atom[count] = g;
1765 while (g > erg->rotg->min_gaussian);
1772 static void flex2_precalc_inner_sum(const gmx_enfrotgrp *erg)
1774 rvec xi; /* positions in the i-sum */
1775 rvec xcn, ycn; /* the current and the reference slab centers */
1778 rvec rin; /* Helper variables */
1781 real OOpsii, OOpsiistar;
1782 real sin_rin; /* s_ii.r_ii */
1783 rvec s_in, tmpvec, tmpvec2;
1784 real mi, wi; /* Mass-weighting of the positions */
1788 N_M = erg->rotg->nat * erg->invmass;
1790 /* Loop over all slabs that contain something */
1791 for (int n = erg->slab_first; n <= erg->slab_last; n++)
1793 int slabIndex = n - erg->slab_first; /* slab index */
1795 /* The current center of this slab is saved in xcn: */
1796 copy_rvec(erg->slab_center[slabIndex], xcn);
1797 /* ... and the reference center in ycn: */
1798 copy_rvec(erg->slab_center_ref[slabIndex+erg->slab_buffer], ycn);
1800 /*** D. Calculate the whole inner sum used for second and third sum */
1801 /* For slab n, we need to loop over all atoms i again. Since we sorted
1802 * the atoms with respect to the rotation vector, we know that it is sufficient
1803 * to calculate from firstatom to lastatom only. All other contributions will
1805 clear_rvec(innersumvec);
1806 for (int i = erg->firstatom[slabIndex]; i <= erg->lastatom[slabIndex]; i++)
1808 /* Coordinate xi of this atom */
1809 copy_rvec(erg->xc[i], xi);
1812 gaussian_xi = gaussian_weight(xi, erg, n);
1813 mi = erg->mc_sorted[i]; /* need the sorted mass here */
1817 copy_rvec(erg->xc_ref_sorted[i], yi0); /* Reference position yi0 */
1818 rvec_sub(yi0, ycn, tmpvec2); /* tmpvec2 = yi0 - ycn */
1819 mvmul(erg->rotmat, tmpvec2, rin); /* rin = Omega.(yi0 - ycn) */
1821 /* Calculate psi_i* and sin */
1822 rvec_sub(xi, xcn, tmpvec2); /* tmpvec2 = xi - xcn */
1823 cprod(erg->vec, tmpvec2, tmpvec); /* tmpvec = v x (xi - xcn) */
1824 OOpsiistar = norm2(tmpvec)+erg->rotg->eps; /* OOpsii* = 1/psii* = |v x (xi-xcn)|^2 + eps */
1825 OOpsii = norm(tmpvec); /* OOpsii = 1 / psii = |v x (xi - xcn)| */
1827 /* * v x (xi - xcn) */
1828 unitv(tmpvec, s_in); /* sin = ---------------- */
1829 /* |v x (xi - xcn)| */
1831 sin_rin = iprod(s_in, rin); /* sin_rin = sin . rin */
1833 /* Now the whole sum */
1834 fac = OOpsii/OOpsiistar;
1835 svmul(fac, rin, tmpvec);
1836 fac2 = fac*fac*OOpsii;
1837 svmul(fac2*sin_rin, s_in, tmpvec2);
1838 rvec_dec(tmpvec, tmpvec2);
1840 svmul(wi*gaussian_xi*sin_rin, tmpvec, tmpvec2);
1842 rvec_inc(innersumvec, tmpvec2);
1843 } /* now we have the inner sum, used both for sum2 and sum3 */
1845 /* Save it to be used in do_flex2_lowlevel */
1846 copy_rvec(innersumvec, erg->slab_innersumvec[slabIndex]);
1847 } /* END of loop over slabs */
1851 static void flex_precalc_inner_sum(const gmx_enfrotgrp *erg)
1853 rvec xi; /* position */
1854 rvec xcn, ycn; /* the current and the reference slab centers */
1855 rvec qin, rin; /* q_i^n and r_i^n */
1858 rvec innersumvec; /* Inner part of sum_n2 */
1859 real gaussian_xi; /* Gaussian weight gn(xi) */
1860 real mi, wi; /* Mass-weighting of the positions */
1863 N_M = erg->rotg->nat * erg->invmass;
1865 /* Loop over all slabs that contain something */
1866 for (int n = erg->slab_first; n <= erg->slab_last; n++)
1868 int slabIndex = n - erg->slab_first; /* slab index */
1870 /* The current center of this slab is saved in xcn: */
1871 copy_rvec(erg->slab_center[slabIndex], xcn);
1872 /* ... and the reference center in ycn: */
1873 copy_rvec(erg->slab_center_ref[slabIndex+erg->slab_buffer], ycn);
1875 /* For slab n, we need to loop over all atoms i again. Since we sorted
1876 * the atoms with respect to the rotation vector, we know that it is sufficient
1877 * to calculate from firstatom to lastatom only. All other contributions will
1879 clear_rvec(innersumvec);
1880 for (int i = erg->firstatom[slabIndex]; i <= erg->lastatom[slabIndex]; i++)
1882 /* Coordinate xi of this atom */
1883 copy_rvec(erg->xc[i], xi);
1886 gaussian_xi = gaussian_weight(xi, erg, n);
1887 mi = erg->mc_sorted[i]; /* need the sorted mass here */
1890 /* Calculate rin and qin */
1891 rvec_sub(erg->xc_ref_sorted[i], ycn, tmpvec); /* tmpvec = yi0-ycn */
1892 mvmul(erg->rotmat, tmpvec, rin); /* rin = Omega.(yi0 - ycn) */
1893 cprod(erg->vec, rin, tmpvec); /* tmpvec = v x Omega*(yi0-ycn) */
1895 /* * v x Omega*(yi0-ycn) */
1896 unitv(tmpvec, qin); /* qin = --------------------- */
1897 /* |v x Omega*(yi0-ycn)| */
1900 rvec_sub(xi, xcn, tmpvec); /* tmpvec = xi-xcn */
1901 bin = iprod(qin, tmpvec); /* bin = qin*(xi-xcn) */
1903 svmul(wi*gaussian_xi*bin, qin, tmpvec);
1905 /* Add this contribution to the inner sum: */
1906 rvec_add(innersumvec, tmpvec, innersumvec);
1907 } /* now we have the inner sum vector S^n for this slab */
1908 /* Save it to be used in do_flex_lowlevel */
1909 copy_rvec(innersumvec, erg->slab_innersumvec[slabIndex]);
1914 static real do_flex2_lowlevel(
1916 real sigma, /* The Gaussian width sigma */
1918 gmx_bool bOutstepRot,
1919 gmx_bool bOutstepSlab,
1922 int count, ii, iigrp;
1923 rvec xj; /* position in the i-sum */
1924 rvec yj0; /* the reference position in the j-sum */
1925 rvec xcn, ycn; /* the current and the reference slab centers */
1926 real V; /* This node's part of the rotation pot. energy */
1927 real gaussian_xj; /* Gaussian weight */
1930 real numerator, fit_numerator;
1931 rvec rjn, fit_rjn; /* Helper variables */
1934 real OOpsij, OOpsijstar;
1935 real OOsigma2; /* 1/(sigma^2) */
1938 rvec sjn, tmpvec, tmpvec2, yj0_ycn;
1939 rvec sum1vec_part, sum1vec, sum2vec_part, sum2vec, sum3vec, sum4vec, innersumvec;
1941 real mj, wj; /* Mass-weighting of the positions */
1943 real Wjn; /* g_n(x_j) m_j / Mjn */
1944 gmx_bool bCalcPotFit;
1946 /* To calculate the torque per slab */
1947 rvec slab_force; /* Single force from slab n on one atom */
1948 rvec slab_sum1vec_part;
1949 real slab_sum3part, slab_sum4part;
1950 rvec slab_sum1vec, slab_sum2vec, slab_sum3vec, slab_sum4vec;
1952 /* Pre-calculate the inner sums, so that we do not have to calculate
1953 * them again for every atom */
1954 flex2_precalc_inner_sum(erg);
1956 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == erg->rotg->eFittype);
1958 /********************************************************/
1959 /* Main loop over all local atoms of the rotation group */
1960 /********************************************************/
1961 N_M = erg->rotg->nat * erg->invmass;
1963 OOsigma2 = 1.0 / (sigma*sigma);
1964 const auto &localRotationGroupIndex = erg->atomSet->localIndex();
1965 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
1967 for (gmx::index j = 0; j < localRotationGroupIndex.size(); j++)
1969 /* Local index of a rotation group atom */
1970 ii = localRotationGroupIndex[j];
1971 /* Position of this atom in the collective array */
1972 iigrp = collectiveRotationGroupIndex[j];
1973 /* Mass-weighting */
1974 mj = erg->mc[iigrp]; /* need the unsorted mass here */
1977 /* Current position of this atom: x[ii][XX/YY/ZZ]
1978 * Note that erg->xc_center contains the center of mass in case the flex2-t
1979 * potential was chosen. For the flex2 potential erg->xc_center must be
1981 rvec_sub(x[ii], erg->xc_center, xj);
1983 /* Shift this atom such that it is near its reference */
1984 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
1986 /* Determine the slabs to loop over, i.e. the ones with contributions
1987 * larger than min_gaussian */
1988 count = get_single_atom_gaussians(xj, erg);
1990 clear_rvec(sum1vec_part);
1991 clear_rvec(sum2vec_part);
1994 /* Loop over the relevant slabs for this atom */
1995 for (int ic = 0; ic < count; ic++)
1997 int n = erg->gn_slabind[ic];
1999 /* Get the precomputed Gaussian value of curr_slab for curr_x */
2000 gaussian_xj = erg->gn_atom[ic];
2002 int slabIndex = n - erg->slab_first; /* slab index */
2004 /* The (unrotated) reference position of this atom is copied to yj0: */
2005 copy_rvec(erg->rotg->x_ref[iigrp], yj0);
2007 beta = calc_beta(xj, erg, n);
2009 /* The current center of this slab is saved in xcn: */
2010 copy_rvec(erg->slab_center[slabIndex], xcn);
2011 /* ... and the reference center in ycn: */
2012 copy_rvec(erg->slab_center_ref[slabIndex+erg->slab_buffer], ycn);
2014 rvec_sub(yj0, ycn, yj0_ycn); /* yj0_ycn = yj0 - ycn */
2017 mvmul(erg->rotmat, yj0_ycn, rjn); /* rjn = Omega.(yj0 - ycn) */
2019 /* Subtract the slab center from xj */
2020 rvec_sub(xj, xcn, tmpvec2); /* tmpvec2 = xj - xcn */
2022 /* In rare cases, when an atom position coincides with a slab center
2023 * (tmpvec2 == 0) we cannot compute the vector product for sjn.
2024 * However, since the atom is located directly on the pivot, this
2025 * slab's contribution to the force on that atom will be zero
2026 * anyway. Therefore, we directly move on to the next slab. */
2027 if (gmx_numzero(norm(tmpvec2))) /* 0 == norm(xj - xcn) */
2033 cprod(erg->vec, tmpvec2, tmpvec); /* tmpvec = v x (xj - xcn) */
2035 OOpsijstar = norm2(tmpvec)+erg->rotg->eps; /* OOpsij* = 1/psij* = |v x (xj-xcn)|^2 + eps */
2037 numerator = gmx::square(iprod(tmpvec, rjn));
2039 /*********************************/
2040 /* Add to the rotation potential */
2041 /*********************************/
2042 V += 0.5*erg->rotg->k*wj*gaussian_xj*numerator/OOpsijstar;
2044 /* If requested, also calculate the potential for a set of angles
2045 * near the current reference angle */
2048 for (int ifit = 0; ifit < erg->rotg->PotAngle_nstep; ifit++)
2050 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_ycn, fit_rjn);
2051 fit_numerator = gmx::square(iprod(tmpvec, fit_rjn));
2052 erg->PotAngleFit->V[ifit] += 0.5*erg->rotg->k*wj*gaussian_xj*fit_numerator/OOpsijstar;
2056 /*************************************/
2057 /* Now calculate the force on atom j */
2058 /*************************************/
2060 OOpsij = norm(tmpvec); /* OOpsij = 1 / psij = |v x (xj - xcn)| */
2062 /* * v x (xj - xcn) */
2063 unitv(tmpvec, sjn); /* sjn = ---------------- */
2064 /* |v x (xj - xcn)| */
2066 sjn_rjn = iprod(sjn, rjn); /* sjn_rjn = sjn . rjn */
2069 /*** A. Calculate the first of the four sum terms: ****************/
2070 fac = OOpsij/OOpsijstar;
2071 svmul(fac, rjn, tmpvec);
2072 fac2 = fac*fac*OOpsij;
2073 svmul(fac2*sjn_rjn, sjn, tmpvec2);
2074 rvec_dec(tmpvec, tmpvec2);
2075 fac2 = wj*gaussian_xj; /* also needed for sum4 */
2076 svmul(fac2*sjn_rjn, tmpvec, slab_sum1vec_part);
2077 /********************/
2078 /*** Add to sum1: ***/
2079 /********************/
2080 rvec_inc(sum1vec_part, slab_sum1vec_part); /* sum1 still needs to vector multiplied with v */
2082 /*** B. Calculate the forth of the four sum terms: ****************/
2083 betasigpsi = beta*OOsigma2*OOpsij; /* this is also needed for sum3 */
2084 /********************/
2085 /*** Add to sum4: ***/
2086 /********************/
2087 slab_sum4part = fac2*betasigpsi*fac*sjn_rjn*sjn_rjn; /* Note that fac is still valid from above */
2088 sum4 += slab_sum4part;
2090 /*** C. Calculate Wjn for second and third sum */
2091 /* Note that we can safely divide by slab_weights since we check in
2092 * get_slab_centers that it is non-zero. */
2093 Wjn = gaussian_xj*mj/erg->slab_weights[slabIndex];
2095 /* We already have precalculated the inner sum for slab n */
2096 copy_rvec(erg->slab_innersumvec[slabIndex], innersumvec);
2098 /* Weigh the inner sum vector with Wjn */
2099 svmul(Wjn, innersumvec, innersumvec);
2101 /*** E. Calculate the second of the four sum terms: */
2102 /********************/
2103 /*** Add to sum2: ***/
2104 /********************/
2105 rvec_inc(sum2vec_part, innersumvec); /* sum2 still needs to be vector crossproduct'ed with v */
2107 /*** F. Calculate the third of the four sum terms: */
2108 slab_sum3part = betasigpsi * iprod(sjn, innersumvec);
2109 sum3 += slab_sum3part; /* still needs to be multiplied with v */
2111 /*** G. Calculate the torque on the local slab's axis: */
2115 cprod(slab_sum1vec_part, erg->vec, slab_sum1vec);
2117 cprod(innersumvec, erg->vec, slab_sum2vec);
2119 svmul(slab_sum3part, erg->vec, slab_sum3vec);
2121 svmul(slab_sum4part, erg->vec, slab_sum4vec);
2123 /* The force on atom ii from slab n only: */
2124 for (int m = 0; m < DIM; m++)
2126 slab_force[m] = erg->rotg->k * (-slab_sum1vec[m] + slab_sum2vec[m] - slab_sum3vec[m] + 0.5*slab_sum4vec[m]);
2129 erg->slab_torque_v[slabIndex] += torque(erg->vec, slab_force, xj, xcn);
2131 } /* END of loop over slabs */
2133 /* Construct the four individual parts of the vector sum: */
2134 cprod(sum1vec_part, erg->vec, sum1vec); /* sum1vec = { } x v */
2135 cprod(sum2vec_part, erg->vec, sum2vec); /* sum2vec = { } x v */
2136 svmul(sum3, erg->vec, sum3vec); /* sum3vec = { } . v */
2137 svmul(sum4, erg->vec, sum4vec); /* sum4vec = { } . v */
2139 /* Store the additional force so that it can be added to the force
2140 * array after the normal forces have been evaluated */
2141 for (int m = 0; m < DIM; m++)
2143 erg->f_rot_loc[j][m] = erg->rotg->k * (-sum1vec[m] + sum2vec[m] - sum3vec[m] + 0.5*sum4vec[m]);
2147 fprintf(stderr, "sum1: %15.8f %15.8f %15.8f\n", -erg->rotg->k*sum1vec[XX], -erg->rotg->k*sum1vec[YY], -erg->rotg->k*sum1vec[ZZ]);
2148 fprintf(stderr, "sum2: %15.8f %15.8f %15.8f\n", erg->rotg->k*sum2vec[XX], erg->rotg->k*sum2vec[YY], erg->rotg->k*sum2vec[ZZ]);
2149 fprintf(stderr, "sum3: %15.8f %15.8f %15.8f\n", -erg->rotg->k*sum3vec[XX], -erg->rotg->k*sum3vec[YY], -erg->rotg->k*sum3vec[ZZ]);
2150 fprintf(stderr, "sum4: %15.8f %15.8f %15.8f\n", 0.5*erg->rotg->k*sum4vec[XX], 0.5*erg->rotg->k*sum4vec[YY], 0.5*erg->rotg->k*sum4vec[ZZ]);
2155 } /* END of loop over local atoms */
2161 static real do_flex_lowlevel(
2163 real sigma, /* The Gaussian width sigma */
2165 gmx_bool bOutstepRot,
2166 gmx_bool bOutstepSlab,
2170 rvec xj, yj0; /* current and reference position */
2171 rvec xcn, ycn; /* the current and the reference slab centers */
2172 rvec yj0_ycn; /* yj0 - ycn */
2173 rvec xj_xcn; /* xj - xcn */
2174 rvec qjn, fit_qjn; /* q_i^n */
2175 rvec sum_n1, sum_n2; /* Two contributions to the rotation force */
2176 rvec innersumvec; /* Inner part of sum_n2 */
2178 rvec force_n; /* Single force from slab n on one atom */
2179 rvec force_n1, force_n2; /* First and second part of force_n */
2180 rvec tmpvec, tmpvec2, tmp_f; /* Helper variables */
2181 real V; /* The rotation potential energy */
2182 real OOsigma2; /* 1/(sigma^2) */
2183 real beta; /* beta_n(xj) */
2184 real bjn, fit_bjn; /* b_j^n */
2185 real gaussian_xj; /* Gaussian weight gn(xj) */
2186 real betan_xj_sigma2;
2187 real mj, wj; /* Mass-weighting of the positions */
2189 gmx_bool bCalcPotFit;
2191 /* Pre-calculate the inner sums, so that we do not have to calculate
2192 * them again for every atom */
2193 flex_precalc_inner_sum(erg);
2195 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == erg->rotg->eFittype);
2197 /********************************************************/
2198 /* Main loop over all local atoms of the rotation group */
2199 /********************************************************/
2200 OOsigma2 = 1.0/(sigma*sigma);
2201 N_M = erg->rotg->nat * erg->invmass;
2203 const auto &localRotationGroupIndex = erg->atomSet->localIndex();
2204 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
2206 for (gmx::index j = 0; j < localRotationGroupIndex.size(); j++)
2208 /* Local index of a rotation group atom */
2209 int ii = localRotationGroupIndex[j];
2210 /* Position of this atom in the collective array */
2211 iigrp = collectiveRotationGroupIndex[j];
2212 /* Mass-weighting */
2213 mj = erg->mc[iigrp]; /* need the unsorted mass here */
2216 /* Current position of this atom: x[ii][XX/YY/ZZ]
2217 * Note that erg->xc_center contains the center of mass in case the flex-t
2218 * potential was chosen. For the flex potential erg->xc_center must be
2220 rvec_sub(x[ii], erg->xc_center, xj);
2222 /* Shift this atom such that it is near its reference */
2223 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
2225 /* Determine the slabs to loop over, i.e. the ones with contributions
2226 * larger than min_gaussian */
2227 count = get_single_atom_gaussians(xj, erg);
2232 /* Loop over the relevant slabs for this atom */
2233 for (int ic = 0; ic < count; ic++)
2235 int n = erg->gn_slabind[ic];
2237 /* Get the precomputed Gaussian for xj in slab n */
2238 gaussian_xj = erg->gn_atom[ic];
2240 int slabIndex = n - erg->slab_first; /* slab index */
2242 /* The (unrotated) reference position of this atom is saved in yj0: */
2243 copy_rvec(erg->rotg->x_ref[iigrp], yj0);
2245 beta = calc_beta(xj, erg, n);
2247 /* The current center of this slab is saved in xcn: */
2248 copy_rvec(erg->slab_center[slabIndex], xcn);
2249 /* ... and the reference center in ycn: */
2250 copy_rvec(erg->slab_center_ref[slabIndex+erg->slab_buffer], ycn);
2252 rvec_sub(yj0, ycn, yj0_ycn); /* yj0_ycn = yj0 - ycn */
2254 /* In rare cases, when an atom position coincides with a reference slab
2255 * center (yj0_ycn == 0) we cannot compute the normal vector qjn.
2256 * However, since the atom is located directly on the pivot, this
2257 * slab's contribution to the force on that atom will be zero
2258 * anyway. Therefore, we directly move on to the next slab. */
2259 if (gmx_numzero(norm(yj0_ycn))) /* 0 == norm(yj0 - ycn) */
2265 mvmul(erg->rotmat, yj0_ycn, tmpvec2); /* tmpvec2= Omega.(yj0-ycn) */
2267 /* Subtract the slab center from xj */
2268 rvec_sub(xj, xcn, xj_xcn); /* xj_xcn = xj - xcn */
2271 cprod(erg->vec, tmpvec2, tmpvec); /* tmpvec= v x Omega.(yj0-ycn) */
2273 /* * v x Omega.(yj0-ycn) */
2274 unitv(tmpvec, qjn); /* qjn = --------------------- */
2275 /* |v x Omega.(yj0-ycn)| */
2277 bjn = iprod(qjn, xj_xcn); /* bjn = qjn * (xj - xcn) */
2279 /*********************************/
2280 /* Add to the rotation potential */
2281 /*********************************/
2282 V += 0.5*erg->rotg->k*wj*gaussian_xj*gmx::square(bjn);
2284 /* If requested, also calculate the potential for a set of angles
2285 * near the current reference angle */
2288 for (int ifit = 0; ifit < erg->rotg->PotAngle_nstep; ifit++)
2290 /* As above calculate Omega.(yj0-ycn), now for the other angles */
2291 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_ycn, tmpvec2); /* tmpvec2= Omega.(yj0-ycn) */
2292 /* As above calculate qjn */
2293 cprod(erg->vec, tmpvec2, tmpvec); /* tmpvec= v x Omega.(yj0-ycn) */
2294 /* * v x Omega.(yj0-ycn) */
2295 unitv(tmpvec, fit_qjn); /* fit_qjn = --------------------- */
2296 /* |v x Omega.(yj0-ycn)| */
2297 fit_bjn = iprod(fit_qjn, xj_xcn); /* fit_bjn = fit_qjn * (xj - xcn) */
2298 /* Add to the rotation potential for this angle */
2299 erg->PotAngleFit->V[ifit] += 0.5*erg->rotg->k*wj*gaussian_xj*gmx::square(fit_bjn);
2303 /****************************************************************/
2304 /* sum_n1 will typically be the main contribution to the force: */
2305 /****************************************************************/
2306 betan_xj_sigma2 = beta*OOsigma2; /* beta_n(xj)/sigma^2 */
2308 /* The next lines calculate
2309 * qjn - (bjn*beta(xj)/(2sigma^2))v */
2310 svmul(bjn*0.5*betan_xj_sigma2, erg->vec, tmpvec2);
2311 rvec_sub(qjn, tmpvec2, tmpvec);
2313 /* Multiply with gn(xj)*bjn: */
2314 svmul(gaussian_xj*bjn, tmpvec, tmpvec2);
2317 rvec_inc(sum_n1, tmpvec2);
2319 /* We already have precalculated the Sn term for slab n */
2320 copy_rvec(erg->slab_innersumvec[slabIndex], s_n);
2322 svmul(betan_xj_sigma2*iprod(s_n, xj_xcn), erg->vec, tmpvec); /* tmpvec = ---------- s_n (xj-xcn) */
2325 rvec_sub(s_n, tmpvec, innersumvec);
2327 /* We can safely divide by slab_weights since we check in get_slab_centers
2328 * that it is non-zero. */
2329 svmul(gaussian_xj/erg->slab_weights[slabIndex], innersumvec, innersumvec);
2331 rvec_add(sum_n2, innersumvec, sum_n2);
2333 /* Calculate the torque: */
2336 /* The force on atom ii from slab n only: */
2337 svmul(-erg->rotg->k*wj, tmpvec2, force_n1); /* part 1 */
2338 svmul( erg->rotg->k*mj, innersumvec, force_n2); /* part 2 */
2339 rvec_add(force_n1, force_n2, force_n);
2340 erg->slab_torque_v[slabIndex] += torque(erg->vec, force_n, xj, xcn);
2342 } /* END of loop over slabs */
2344 /* Put both contributions together: */
2345 svmul(wj, sum_n1, sum_n1);
2346 svmul(mj, sum_n2, sum_n2);
2347 rvec_sub(sum_n2, sum_n1, tmp_f); /* F = -grad V */
2349 /* Store the additional force so that it can be added to the force
2350 * array after the normal forces have been evaluated */
2351 for (int m = 0; m < DIM; m++)
2353 erg->f_rot_loc[j][m] = erg->rotg->k*tmp_f[m];
2358 } /* END of loop over local atoms */
2363 static int projection_compare(const void *a, const void *b)
2365 auto xca = reinterpret_cast<const sort_along_vec_t *>(a);
2366 auto xcb = reinterpret_cast<const sort_along_vec_t *>(b);
2368 if (xca->xcproj < xcb->xcproj)
2372 else if (xca->xcproj > xcb->xcproj)
2383 static void sort_collective_coordinates(
2385 sort_along_vec_t *data) /* Buffer for sorting the positions */
2387 /* The projection of the position vector on the rotation vector is
2388 * the relevant value for sorting. Fill the 'data' structure */
2389 for (int i = 0; i < erg->rotg->nat; i++)
2391 data[i].xcproj = iprod(erg->xc[i], erg->vec); /* sort criterium */
2392 data[i].m = erg->mc[i];
2394 copy_rvec(erg->xc[i], data[i].x );
2395 copy_rvec(erg->rotg->x_ref[i], data[i].x_ref);
2397 /* Sort the 'data' structure */
2398 gmx_qsort(data, erg->rotg->nat, sizeof(sort_along_vec_t), projection_compare);
2400 /* Copy back the sorted values */
2401 for (int i = 0; i < erg->rotg->nat; i++)
2403 copy_rvec(data[i].x, erg->xc[i] );
2404 copy_rvec(data[i].x_ref, erg->xc_ref_sorted[i]);
2405 erg->mc_sorted[i] = data[i].m;
2406 erg->xc_sortind[i] = data[i].ind;
2411 /* For each slab, get the first and the last index of the sorted atom
2413 static void get_firstlast_atom_per_slab(const gmx_enfrotgrp *erg)
2417 /* Find the first atom that needs to enter the calculation for each slab */
2418 int n = erg->slab_first; /* slab */
2419 int i = 0; /* start with the first atom */
2422 /* Find the first atom that significantly contributes to this slab */
2423 do /* move forward in position until a large enough beta is found */
2425 beta = calc_beta(erg->xc[i], erg, n);
2428 while ((beta < -erg->max_beta) && (i < erg->rotg->nat));
2430 int slabIndex = n - erg->slab_first; /* slab index */
2431 erg->firstatom[slabIndex] = i;
2432 /* Proceed to the next slab */
2435 while (n <= erg->slab_last);
2437 /* Find the last atom for each slab */
2438 n = erg->slab_last; /* start with last slab */
2439 i = erg->rotg->nat-1; /* start with the last atom */
2442 do /* move backward in position until a large enough beta is found */
2444 beta = calc_beta(erg->xc[i], erg, n);
2447 while ((beta > erg->max_beta) && (i > -1));
2449 int slabIndex = n - erg->slab_first; /* slab index */
2450 erg->lastatom[slabIndex] = i;
2451 /* Proceed to the next slab */
2454 while (n >= erg->slab_first);
2458 /* Determine the very first and very last slab that needs to be considered
2459 * For the first slab that needs to be considered, we have to find the smallest
2462 * x_first * v - n*Delta_x <= beta_max
2464 * slab index n, slab distance Delta_x, rotation vector v. For the last slab we
2465 * have to find the largest n that obeys
2467 * x_last * v - n*Delta_x >= -beta_max
2470 static inline int get_first_slab(
2471 const gmx_enfrotgrp *erg,
2472 rvec firstatom) /* First atom after sorting along the rotation vector v */
2474 /* Find the first slab for the first atom */
2475 return static_cast<int>(ceil(static_cast<double>((iprod(firstatom, erg->vec) - erg->max_beta)/erg->rotg->slab_dist)));
2479 static inline int get_last_slab(
2480 const gmx_enfrotgrp *erg,
2481 rvec lastatom) /* Last atom along v */
2483 /* Find the last slab for the last atom */
2484 return static_cast<int>(floor(static_cast<double>((iprod(lastatom, erg->vec) + erg->max_beta)/erg->rotg->slab_dist)));
2488 static void get_firstlast_slab_check(
2489 gmx_enfrotgrp *erg, /* The rotation group (data only accessible in this file) */
2490 rvec firstatom, /* First atom after sorting along the rotation vector v */
2491 rvec lastatom) /* Last atom along v */
2493 erg->slab_first = get_first_slab(erg, firstatom);
2494 erg->slab_last = get_last_slab(erg, lastatom);
2496 /* Calculate the slab buffer size, which changes when slab_first changes */
2497 erg->slab_buffer = erg->slab_first - erg->slab_first_ref;
2499 /* Check whether we have reference data to compare against */
2500 if (erg->slab_first < erg->slab_first_ref)
2502 gmx_fatal(FARGS, "%s No reference data for first slab (n=%d), unable to proceed.",
2503 RotStr, erg->slab_first);
2506 /* Check whether we have reference data to compare against */
2507 if (erg->slab_last > erg->slab_last_ref)
2509 gmx_fatal(FARGS, "%s No reference data for last slab (n=%d), unable to proceed.",
2510 RotStr, erg->slab_last);
2515 /* Enforced rotation with a flexible axis */
2516 static void do_flexible(
2518 gmx_enfrot *enfrot, /* Other rotation data */
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 */
2529 /* Define the sigma value */
2530 sigma = 0.7*erg->rotg->slab_dist;
2532 /* Sort the collective coordinates erg->xc along the rotation vector. This is
2533 * an optimization for the inner loop. */
2534 sort_collective_coordinates(erg, enfrot->data);
2536 /* Determine the first relevant slab for the first atom and the last
2537 * relevant slab for the last atom */
2538 get_firstlast_slab_check(erg, erg->xc[0], erg->xc[erg->rotg->nat-1]);
2540 /* Determine for each slab depending on the min_gaussian cutoff criterium,
2541 * a first and a last atom index inbetween stuff needs to be calculated */
2542 get_firstlast_atom_per_slab(erg);
2544 /* Determine the gaussian-weighted center of positions for all slabs */
2545 get_slab_centers(erg, erg->xc, erg->mc_sorted, t, enfrot->out_slabs, bOutstepSlab, FALSE);
2547 /* Clear the torque per slab from last time step: */
2548 nslabs = erg->slab_last - erg->slab_first + 1;
2549 for (int l = 0; l < nslabs; l++)
2551 erg->slab_torque_v[l] = 0.0;
2554 /* Call the rotational forces kernel */
2555 if (erg->rotg->eType == erotgFLEX || erg->rotg->eType == erotgFLEXT)
2557 erg->V = do_flex_lowlevel(erg, sigma, x, bOutstepRot, bOutstepSlab, box);
2559 else if (erg->rotg->eType == erotgFLEX2 || erg->rotg->eType == erotgFLEX2T)
2561 erg->V = do_flex2_lowlevel(erg, sigma, x, bOutstepRot, bOutstepSlab, box);
2565 gmx_fatal(FARGS, "Unknown flexible rotation type");
2568 /* Determine angle by RMSD fit to the reference - Let's hope this */
2569 /* only happens once in a while, since this is not parallelized! */
2570 if (bMaster && (erotgFitPOT != erg->rotg->eFittype) )
2574 /* Fit angle of the whole rotation group */
2575 erg->angle_v = flex_fit_angle(erg);
2579 /* Fit angle of each slab */
2580 flex_fit_angle_perslab(erg, t, erg->degangle, enfrot->out_angles);
2584 /* Lump together the torques from all slabs: */
2585 erg->torque_v = 0.0;
2586 for (int l = 0; l < nslabs; l++)
2588 erg->torque_v += erg->slab_torque_v[l];
2593 /* Calculate the angle between reference and actual rotation group atom,
2594 * both projected into a plane perpendicular to the rotation vector: */
2595 static void angle(const gmx_enfrotgrp *erg,
2599 real *weight) /* atoms near the rotation axis should count less than atoms far away */
2601 rvec xp, xrp; /* current and reference positions projected on a plane perpendicular to pg->vec */
2605 /* Project x_ref and x into a plane through the origin perpendicular to rot_vec: */
2606 /* Project x_ref: xrp = x_ref - (vec * x_ref) * vec */
2607 svmul(iprod(erg->vec, x_ref), erg->vec, dum);
2608 rvec_sub(x_ref, dum, xrp);
2609 /* Project x_act: */
2610 svmul(iprod(erg->vec, x_act), erg->vec, dum);
2611 rvec_sub(x_act, dum, xp);
2613 /* Retrieve information about which vector precedes. gmx_angle always
2614 * returns a positive angle. */
2615 cprod(xp, xrp, dum); /* if reference precedes, this is pointing into the same direction as vec */
2617 if (iprod(erg->vec, dum) >= 0)
2619 *alpha = -gmx_angle(xrp, xp);
2623 *alpha = +gmx_angle(xrp, xp);
2626 /* Also return the weight */
2631 /* Project first vector onto a plane perpendicular to the second vector
2633 * Note that v must be of unit length.
2635 static inline void project_onto_plane(rvec dr, const rvec v)
2640 svmul(iprod(dr, v), v, tmp); /* tmp = (dr.v)v */
2641 rvec_dec(dr, tmp); /* dr = dr - (dr.v)v */
2645 /* Fixed rotation: The rotation reference group rotates around the v axis. */
2646 /* The atoms of the actual rotation group are attached with imaginary */
2647 /* springs to the reference atoms. */
2648 static void do_fixed(
2650 gmx_bool bOutstepRot, /* Output to main rotation output file */
2651 gmx_bool bOutstepSlab) /* Output per-slab data */
2654 rvec tmp_f; /* Force */
2655 real alpha; /* a single angle between an actual and a reference position */
2656 real weight; /* single weight for a single angle */
2657 rvec xi_xc; /* xi - xc */
2658 gmx_bool bCalcPotFit;
2661 /* for mass weighting: */
2662 real wi; /* Mass-weighting of the positions */
2664 real k_wi; /* k times wi */
2668 bProject = (erg->rotg->eType == erotgPM) || (erg->rotg->eType == erotgPMPF);
2669 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == erg->rotg->eFittype);
2671 N_M = erg->rotg->nat * erg->invmass;
2672 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
2673 /* Each process calculates the forces on its local atoms */
2674 for (size_t j = 0; j < erg->atomSet->numAtomsLocal(); j++)
2676 /* Calculate (x_i-x_c) resp. (x_i-u) */
2677 rvec_sub(erg->x_loc_pbc[j], erg->xc_center, xi_xc);
2679 /* Calculate Omega*(y_i-y_c)-(x_i-x_c) */
2680 rvec_sub(erg->xr_loc[j], xi_xc, dr);
2684 project_onto_plane(dr, erg->vec);
2687 /* Mass-weighting */
2688 wi = N_M*erg->m_loc[j];
2690 /* Store the additional force so that it can be added to the force
2691 * array after the normal forces have been evaluated */
2692 k_wi = erg->rotg->k*wi;
2693 for (int m = 0; m < DIM; m++)
2695 tmp_f[m] = k_wi*dr[m];
2696 erg->f_rot_loc[j][m] = tmp_f[m];
2697 erg->V += 0.5*k_wi*gmx::square(dr[m]);
2700 /* If requested, also calculate the potential for a set of angles
2701 * near the current reference angle */
2704 for (int ifit = 0; ifit < erg->rotg->PotAngle_nstep; ifit++)
2706 /* Index of this rotation group atom with respect to the whole rotation group */
2707 int jj = collectiveRotationGroupIndex[j];
2709 /* Rotate with the alternative angle. Like rotate_local_reference(),
2710 * just for a single local atom */
2711 mvmul(erg->PotAngleFit->rotmat[ifit], erg->rotg->x_ref[jj], fit_xr_loc); /* fit_xr_loc = Omega*(y_i-y_c) */
2713 /* Calculate Omega*(y_i-y_c)-(x_i-x_c) */
2714 rvec_sub(fit_xr_loc, xi_xc, dr);
2718 project_onto_plane(dr, erg->vec);
2721 /* Add to the rotation potential for this angle: */
2722 erg->PotAngleFit->V[ifit] += 0.5*k_wi*norm2(dr);
2728 /* Add to the torque of this rotation group */
2729 erg->torque_v += torque(erg->vec, tmp_f, erg->x_loc_pbc[j], erg->xc_center);
2731 /* Calculate the angle between reference and actual rotation group atom. */
2732 angle(erg, xi_xc, erg->xr_loc[j], &alpha, &weight); /* angle in rad, weighted */
2733 erg->angle_v += alpha * weight;
2734 erg->weight_v += weight;
2736 /* If you want enforced rotation to contribute to the virial,
2737 * activate the following lines:
2740 Add the rotation contribution to the virial
2741 for(j=0; j<DIM; j++)
2743 vir[j][m] += 0.5*f[ii][j]*dr[m];
2749 } /* end of loop over local rotation group atoms */
2753 /* Calculate the radial motion potential and forces */
2754 static void do_radial_motion(
2756 gmx_bool bOutstepRot, /* Output to main rotation output file */
2757 gmx_bool bOutstepSlab) /* Output per-slab data */
2759 rvec tmp_f; /* Force */
2760 real alpha; /* a single angle between an actual and a reference position */
2761 real weight; /* single weight for a single angle */
2762 rvec xj_u; /* xj - u */
2763 rvec tmpvec, fit_tmpvec;
2764 real fac, fac2, sum = 0.0;
2766 gmx_bool bCalcPotFit;
2768 /* For mass weighting: */
2769 real wj; /* Mass-weighting of the positions */
2772 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == erg->rotg->eFittype);
2774 N_M = erg->rotg->nat * erg->invmass;
2775 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
2776 /* Each process calculates the forces on its local atoms */
2777 for (size_t j = 0; j < erg->atomSet->numAtomsLocal(); j++)
2779 /* Calculate (xj-u) */
2780 rvec_sub(erg->x_loc_pbc[j], erg->xc_center, xj_u); /* xj_u = xj-u */
2782 /* Calculate Omega.(yj0-u) */
2783 cprod(erg->vec, erg->xr_loc[j], tmpvec); /* tmpvec = v x Omega.(yj0-u) */
2785 /* * v x Omega.(yj0-u) */
2786 unitv(tmpvec, pj); /* pj = --------------------- */
2787 /* | v x Omega.(yj0-u) | */
2789 fac = iprod(pj, xj_u); /* fac = pj.(xj-u) */
2792 /* Mass-weighting */
2793 wj = N_M*erg->m_loc[j];
2795 /* Store the additional force so that it can be added to the force
2796 * array after the normal forces have been evaluated */
2797 svmul(-erg->rotg->k*wj*fac, pj, tmp_f);
2798 copy_rvec(tmp_f, erg->f_rot_loc[j]);
2801 /* If requested, also calculate the potential for a set of angles
2802 * near the current reference angle */
2805 for (int ifit = 0; ifit < erg->rotg->PotAngle_nstep; ifit++)
2807 /* Index of this rotation group atom with respect to the whole rotation group */
2808 int jj = collectiveRotationGroupIndex[j];
2810 /* Rotate with the alternative angle. Like rotate_local_reference(),
2811 * just for a single local atom */
2812 mvmul(erg->PotAngleFit->rotmat[ifit], erg->rotg->x_ref[jj], fit_tmpvec); /* fit_tmpvec = Omega*(yj0-u) */
2814 /* Calculate Omega.(yj0-u) */
2815 cprod(erg->vec, fit_tmpvec, tmpvec); /* tmpvec = v x Omega.(yj0-u) */
2816 /* * v x Omega.(yj0-u) */
2817 unitv(tmpvec, pj); /* pj = --------------------- */
2818 /* | v x Omega.(yj0-u) | */
2820 fac = iprod(pj, xj_u); /* fac = pj.(xj-u) */
2823 /* Add to the rotation potential for this angle: */
2824 erg->PotAngleFit->V[ifit] += 0.5*erg->rotg->k*wj*fac2;
2830 /* Add to the torque of this rotation group */
2831 erg->torque_v += torque(erg->vec, tmp_f, erg->x_loc_pbc[j], erg->xc_center);
2833 /* Calculate the angle between reference and actual rotation group atom. */
2834 angle(erg, xj_u, erg->xr_loc[j], &alpha, &weight); /* angle in rad, weighted */
2835 erg->angle_v += alpha * weight;
2836 erg->weight_v += weight;
2841 } /* end of loop over local rotation group atoms */
2842 erg->V = 0.5*erg->rotg->k*sum;
2846 /* Calculate the radial motion pivot-free potential and forces */
2847 static void do_radial_motion_pf(
2849 rvec x[], /* The positions */
2850 matrix box, /* The simulation box */
2851 gmx_bool bOutstepRot, /* Output to main rotation output file */
2852 gmx_bool bOutstepSlab) /* Output per-slab data */
2854 rvec xj; /* Current position */
2855 rvec xj_xc; /* xj - xc */
2856 rvec yj0_yc0; /* yj0 - yc0 */
2857 rvec tmp_f; /* Force */
2858 real alpha; /* a single angle between an actual and a reference position */
2859 real weight; /* single weight for a single angle */
2860 rvec tmpvec, tmpvec2;
2861 rvec innersumvec; /* Precalculation of the inner sum */
2863 real fac, fac2, V = 0.0;
2865 gmx_bool bCalcPotFit;
2867 /* For mass weighting: */
2868 real mj, wi, wj; /* Mass-weighting of the positions */
2871 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == erg->rotg->eFittype);
2873 N_M = erg->rotg->nat * erg->invmass;
2875 /* Get the current center of the rotation group: */
2876 get_center(erg->xc, erg->mc, erg->rotg->nat, erg->xc_center);
2878 /* Precalculate Sum_i [ wi qi.(xi-xc) qi ] which is needed for every single j */
2879 clear_rvec(innersumvec);
2880 for (int i = 0; i < erg->rotg->nat; i++)
2882 /* Mass-weighting */
2883 wi = N_M*erg->mc[i];
2885 /* Calculate qi. Note that xc_ref_center has already been subtracted from
2886 * x_ref in init_rot_group.*/
2887 mvmul(erg->rotmat, erg->rotg->x_ref[i], tmpvec); /* tmpvec = Omega.(yi0-yc0) */
2889 cprod(erg->vec, tmpvec, tmpvec2); /* tmpvec2 = v x Omega.(yi0-yc0) */
2891 /* * v x Omega.(yi0-yc0) */
2892 unitv(tmpvec2, qi); /* qi = ----------------------- */
2893 /* | v x Omega.(yi0-yc0) | */
2895 rvec_sub(erg->xc[i], erg->xc_center, tmpvec); /* tmpvec = xi-xc */
2897 svmul(wi*iprod(qi, tmpvec), qi, tmpvec2);
2899 rvec_inc(innersumvec, tmpvec2);
2901 svmul(erg->rotg->k*erg->invmass, innersumvec, innersumveckM);
2903 /* Each process calculates the forces on its local atoms */
2904 const auto &localRotationGroupIndex = erg->atomSet->localIndex();
2905 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
2906 for (gmx::index j = 0; j < localRotationGroupIndex.size(); j++)
2908 /* Local index of a rotation group atom */
2909 int ii = localRotationGroupIndex[j];
2910 /* Position of this atom in the collective array */
2911 int iigrp = collectiveRotationGroupIndex[j];
2912 /* Mass-weighting */
2913 mj = erg->mc[iigrp]; /* need the unsorted mass here */
2916 /* Current position of this atom: x[ii][XX/YY/ZZ] */
2917 copy_rvec(x[ii], xj);
2919 /* Shift this atom such that it is near its reference */
2920 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
2922 /* The (unrotated) reference position is yj0. yc0 has already
2923 * been subtracted in init_rot_group */
2924 copy_rvec(erg->rotg->x_ref[iigrp], yj0_yc0); /* yj0_yc0 = yj0 - yc0 */
2926 /* Calculate Omega.(yj0-yc0) */
2927 mvmul(erg->rotmat, yj0_yc0, tmpvec2); /* tmpvec2 = Omega.(yj0 - yc0) */
2929 cprod(erg->vec, tmpvec2, tmpvec); /* tmpvec = v x Omega.(yj0-yc0) */
2931 /* * v x Omega.(yj0-yc0) */
2932 unitv(tmpvec, qj); /* qj = ----------------------- */
2933 /* | v x Omega.(yj0-yc0) | */
2935 /* Calculate (xj-xc) */
2936 rvec_sub(xj, erg->xc_center, xj_xc); /* xj_xc = xj-xc */
2938 fac = iprod(qj, xj_xc); /* fac = qj.(xj-xc) */
2941 /* Store the additional force so that it can be added to the force
2942 * array after the normal forces have been evaluated */
2943 svmul(-erg->rotg->k*wj*fac, qj, tmp_f); /* part 1 of force */
2944 svmul(mj, innersumveckM, tmpvec); /* part 2 of force */
2945 rvec_inc(tmp_f, tmpvec);
2946 copy_rvec(tmp_f, erg->f_rot_loc[j]);
2949 /* If requested, also calculate the potential for a set of angles
2950 * near the current reference angle */
2953 for (int ifit = 0; ifit < erg->rotg->PotAngle_nstep; ifit++)
2955 /* Rotate with the alternative angle. Like rotate_local_reference(),
2956 * just for a single local atom */
2957 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_yc0, tmpvec2); /* tmpvec2 = Omega*(yj0-yc0) */
2959 /* Calculate Omega.(yj0-u) */
2960 cprod(erg->vec, tmpvec2, tmpvec); /* tmpvec = v x Omega.(yj0-yc0) */
2961 /* * v x Omega.(yj0-yc0) */
2962 unitv(tmpvec, qj); /* qj = ----------------------- */
2963 /* | v x Omega.(yj0-yc0) | */
2965 fac = iprod(qj, xj_xc); /* fac = qj.(xj-xc) */
2968 /* Add to the rotation potential for this angle: */
2969 erg->PotAngleFit->V[ifit] += 0.5*erg->rotg->k*wj*fac2;
2975 /* Add to the torque of this rotation group */
2976 erg->torque_v += torque(erg->vec, tmp_f, xj, erg->xc_center);
2978 /* Calculate the angle between reference and actual rotation group atom. */
2979 angle(erg, xj_xc, yj0_yc0, &alpha, &weight); /* angle in rad, weighted */
2980 erg->angle_v += alpha * weight;
2981 erg->weight_v += weight;
2986 } /* end of loop over local rotation group atoms */
2987 erg->V = 0.5*erg->rotg->k*V;
2991 /* Precalculate the inner sum for the radial motion 2 forces */
2992 static void radial_motion2_precalc_inner_sum(const gmx_enfrotgrp *erg,
2996 rvec xi_xc; /* xj - xc */
2997 rvec tmpvec, tmpvec2;
3001 rvec v_xi_xc; /* v x (xj - u) */
3002 real psii, psiistar;
3003 real wi; /* Mass-weighting of the positions */
3007 N_M = erg->rotg->nat * erg->invmass;
3009 /* Loop over the collective set of positions */
3011 for (i = 0; i < erg->rotg->nat; i++)
3013 /* Mass-weighting */
3014 wi = N_M*erg->mc[i];
3016 rvec_sub(erg->xc[i], erg->xc_center, xi_xc); /* xi_xc = xi-xc */
3018 /* Calculate ri. Note that xc_ref_center has already been subtracted from
3019 * x_ref in init_rot_group.*/
3020 mvmul(erg->rotmat, erg->rotg->x_ref[i], ri); /* ri = Omega.(yi0-yc0) */
3022 cprod(erg->vec, xi_xc, v_xi_xc); /* v_xi_xc = v x (xi-u) */
3024 fac = norm2(v_xi_xc);
3026 psiistar = 1.0/(fac + erg->rotg->eps); /* psiistar = --------------------- */
3027 /* |v x (xi-xc)|^2 + eps */
3029 psii = gmx::invsqrt(fac); /* 1 */
3030 /* psii = ------------- */
3033 svmul(psii, v_xi_xc, si); /* si = psii * (v x (xi-xc) ) */
3035 siri = iprod(si, ri); /* siri = si.ri */
3037 svmul(psiistar/psii, ri, tmpvec);
3038 svmul(psiistar*psiistar/(psii*psii*psii) * siri, si, tmpvec2);
3039 rvec_dec(tmpvec, tmpvec2);
3040 cprod(tmpvec, erg->vec, tmpvec2);
3042 svmul(wi*siri, tmpvec2, tmpvec);
3044 rvec_inc(sumvec, tmpvec);
3046 svmul(erg->rotg->k*erg->invmass, sumvec, innersumvec);
3050 /* Calculate the radial motion 2 potential and forces */
3051 static void do_radial_motion2(
3053 rvec x[], /* The positions */
3054 matrix box, /* The simulation box */
3055 gmx_bool bOutstepRot, /* Output to main rotation output file */
3056 gmx_bool bOutstepSlab) /* Output per-slab data */
3058 rvec xj; /* Position */
3059 real alpha; /* a single angle between an actual and a reference position */
3060 real weight; /* single weight for a single angle */
3061 rvec xj_u; /* xj - u */
3062 rvec yj0_yc0; /* yj0 -yc0 */
3063 rvec tmpvec, tmpvec2;
3064 real fac, fit_fac, fac2, Vpart = 0.0;
3065 rvec rj, fit_rj, sj;
3067 rvec v_xj_u; /* v x (xj - u) */
3068 real psij, psijstar;
3069 real mj, wj; /* For mass-weighting of the positions */
3073 gmx_bool bCalcPotFit;
3075 bPF = erg->rotg->eType == erotgRM2PF;
3076 bCalcPotFit = (bOutstepRot || bOutstepSlab) && (erotgFitPOT == erg->rotg->eFittype);
3078 clear_rvec(yj0_yc0); /* Make the compiler happy */
3080 clear_rvec(innersumvec);
3083 /* For the pivot-free variant we have to use the current center of
3084 * mass of the rotation group instead of the pivot u */
3085 get_center(erg->xc, erg->mc, erg->rotg->nat, erg->xc_center);
3087 /* Also, we precalculate the second term of the forces that is identical
3088 * (up to the weight factor mj) for all forces */
3089 radial_motion2_precalc_inner_sum(erg, innersumvec);
3092 N_M = erg->rotg->nat * erg->invmass;
3094 /* Each process calculates the forces on its local atoms */
3095 const auto &localRotationGroupIndex = erg->atomSet->localIndex();
3096 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
3097 for (gmx::index j = 0; j < localRotationGroupIndex.size(); j++)
3101 /* Local index of a rotation group atom */
3102 int ii = localRotationGroupIndex[j];
3103 /* Position of this atom in the collective array */
3104 int iigrp = collectiveRotationGroupIndex[j];
3105 /* Mass-weighting */
3106 mj = erg->mc[iigrp];
3108 /* Current position of this atom: x[ii] */
3109 copy_rvec(x[ii], xj);
3111 /* Shift this atom such that it is near its reference */
3112 shift_single_coord(box, xj, erg->xc_shifts[iigrp]);
3114 /* The (unrotated) reference position is yj0. yc0 has already
3115 * been subtracted in init_rot_group */
3116 copy_rvec(erg->rotg->x_ref[iigrp], yj0_yc0); /* yj0_yc0 = yj0 - yc0 */
3118 /* Calculate Omega.(yj0-yc0) */
3119 mvmul(erg->rotmat, yj0_yc0, rj); /* rj = Omega.(yj0-yc0) */
3124 copy_rvec(erg->x_loc_pbc[j], xj);
3125 copy_rvec(erg->xr_loc[j], rj); /* rj = Omega.(yj0-u) */
3127 /* Mass-weighting */
3130 /* Calculate (xj-u) resp. (xj-xc) */
3131 rvec_sub(xj, erg->xc_center, xj_u); /* xj_u = xj-u */
3133 cprod(erg->vec, xj_u, v_xj_u); /* v_xj_u = v x (xj-u) */
3135 fac = norm2(v_xj_u);
3137 psijstar = 1.0/(fac + erg->rotg->eps); /* psistar = -------------------- */
3138 /* * |v x (xj-u)|^2 + eps */
3140 psij = gmx::invsqrt(fac); /* 1 */
3141 /* psij = ------------ */
3144 svmul(psij, v_xj_u, sj); /* sj = psij * (v x (xj-u) ) */
3146 fac = iprod(v_xj_u, rj); /* fac = (v x (xj-u)).rj */
3149 sjrj = iprod(sj, rj); /* sjrj = sj.rj */
3151 svmul(psijstar/psij, rj, tmpvec);
3152 svmul(psijstar*psijstar/(psij*psij*psij) * sjrj, sj, tmpvec2);
3153 rvec_dec(tmpvec, tmpvec2);
3154 cprod(tmpvec, erg->vec, tmpvec2);
3156 /* Store the additional force so that it can be added to the force
3157 * array after the normal forces have been evaluated */
3158 svmul(-erg->rotg->k*wj*sjrj, tmpvec2, tmpvec);
3159 svmul(mj, innersumvec, tmpvec2); /* This is != 0 only for the pivot-free variant */
3161 rvec_add(tmpvec2, tmpvec, erg->f_rot_loc[j]);
3162 Vpart += wj*psijstar*fac2;
3164 /* If requested, also calculate the potential for a set of angles
3165 * near the current reference angle */
3168 for (int ifit = 0; ifit < erg->rotg->PotAngle_nstep; ifit++)
3172 mvmul(erg->PotAngleFit->rotmat[ifit], yj0_yc0, fit_rj); /* fit_rj = Omega.(yj0-yc0) */
3176 /* Position of this atom in the collective array */
3177 int iigrp = collectiveRotationGroupIndex[j];
3178 /* Rotate with the alternative angle. Like rotate_local_reference(),
3179 * just for a single local atom */
3180 mvmul(erg->PotAngleFit->rotmat[ifit], erg->rotg->x_ref[iigrp], fit_rj); /* fit_rj = Omega*(yj0-u) */
3182 fit_fac = iprod(v_xj_u, fit_rj); /* fac = (v x (xj-u)).fit_rj */
3183 /* Add to the rotation potential for this angle: */
3184 erg->PotAngleFit->V[ifit] += 0.5*erg->rotg->k*wj*psijstar*fit_fac*fit_fac;
3190 /* Add to the torque of this rotation group */
3191 erg->torque_v += torque(erg->vec, erg->f_rot_loc[j], xj, erg->xc_center);
3193 /* Calculate the angle between reference and actual rotation group atom. */
3194 angle(erg, xj_u, rj, &alpha, &weight); /* angle in rad, weighted */
3195 erg->angle_v += alpha * weight;
3196 erg->weight_v += weight;
3201 } /* end of loop over local rotation group atoms */
3202 erg->V = 0.5*erg->rotg->k*Vpart;
3206 /* Determine the smallest and largest position vector (with respect to the
3207 * rotation vector) for the reference group */
3208 static void get_firstlast_atom_ref(
3209 const gmx_enfrotgrp *erg,
3214 real xcproj; /* The projection of a reference position on the
3216 real minproj, maxproj; /* Smallest and largest projection on v */
3218 /* Start with some value */
3219 minproj = iprod(erg->rotg->x_ref[0], erg->vec);
3222 /* This is just to ensure that it still works if all the atoms of the
3223 * reference structure are situated in a plane perpendicular to the rotation
3226 *lastindex = erg->rotg->nat-1;
3228 /* Loop over all atoms of the reference group,
3229 * project them on the rotation vector to find the extremes */
3230 for (i = 0; i < erg->rotg->nat; i++)
3232 xcproj = iprod(erg->rotg->x_ref[i], erg->vec);
3233 if (xcproj < minproj)
3238 if (xcproj > maxproj)
3247 /* Allocate memory for the slabs */
3248 static void allocate_slabs(
3253 /* More slabs than are defined for the reference are never needed */
3254 int nslabs = erg->slab_last_ref - erg->slab_first_ref + 1;
3256 /* Remember how many we allocated */
3257 erg->nslabs_alloc = nslabs;
3259 if ( (nullptr != fplog) && bVerbose)
3261 fprintf(fplog, "%s allocating memory to store data for %d slabs (rotation group %d).\n",
3262 RotStr, nslabs, erg->groupIndex);
3264 snew(erg->slab_center, nslabs);
3265 snew(erg->slab_center_ref, nslabs);
3266 snew(erg->slab_weights, nslabs);
3267 snew(erg->slab_torque_v, nslabs);
3268 snew(erg->slab_data, nslabs);
3269 snew(erg->gn_atom, nslabs);
3270 snew(erg->gn_slabind, nslabs);
3271 snew(erg->slab_innersumvec, nslabs);
3272 for (int i = 0; i < nslabs; i++)
3274 snew(erg->slab_data[i].x, erg->rotg->nat);
3275 snew(erg->slab_data[i].ref, erg->rotg->nat);
3276 snew(erg->slab_data[i].weight, erg->rotg->nat);
3278 snew(erg->xc_ref_sorted, erg->rotg->nat);
3279 snew(erg->xc_sortind, erg->rotg->nat);
3280 snew(erg->firstatom, nslabs);
3281 snew(erg->lastatom, nslabs);
3285 /* From the extreme positions of the reference group, determine the first
3286 * and last slab of the reference. We can never have more slabs in the real
3287 * simulation than calculated here for the reference.
3289 static void get_firstlast_slab_ref(gmx_enfrotgrp *erg,
3290 real mc[], int ref_firstindex, int ref_lastindex)
3294 int first = get_first_slab(erg, erg->rotg->x_ref[ref_firstindex]);
3295 int last = get_last_slab(erg, erg->rotg->x_ref[ref_lastindex ]);
3297 while (get_slab_weight(first, erg, erg->rotg->x_ref, mc, &dummy) > WEIGHT_MIN)
3301 erg->slab_first_ref = first+1;
3302 while (get_slab_weight(last, erg, erg->rotg->x_ref, mc, &dummy) > WEIGHT_MIN)
3306 erg->slab_last_ref = last-1;
3310 /* Special version of copy_rvec:
3311 * During the copy procedure of xcurr to b, the correct PBC image is chosen
3312 * such that the copied vector ends up near its reference position xref */
3313 static inline void copy_correct_pbc_image(
3314 const rvec xcurr, /* copy vector xcurr ... */
3315 rvec b, /* ... to b ... */
3316 const rvec xref, /* choosing the PBC image such that b ends up near xref */
3325 /* Shortest PBC distance between the atom and its reference */
3326 rvec_sub(xcurr, xref, dx);
3328 /* Determine the shift for this atom */
3330 for (m = npbcdim-1; m >= 0; m--)
3332 while (dx[m] < -0.5*box[m][m])
3334 for (d = 0; d < DIM; d++)
3340 while (dx[m] >= 0.5*box[m][m])
3342 for (d = 0; d < DIM; d++)
3350 /* Apply the shift to the position */
3351 copy_rvec(xcurr, b);
3352 shift_single_coord(box, b, shift);
3356 static void init_rot_group(FILE *fplog, const t_commrec *cr,
3358 rvec *x, gmx_mtop_t *mtop, gmx_bool bVerbose, FILE *out_slabs, const matrix box,
3359 t_inputrec *ir, gmx_bool bOutputCenters)
3361 rvec coord, xref, *xdum;
3362 gmx_bool bFlex, bColl;
3363 int ref_firstindex, ref_lastindex;
3364 real mass, totalmass;
3367 const t_rotgrp *rotg = erg->rotg;
3370 /* Do we have a flexible axis? */
3371 bFlex = ISFLEX(rotg);
3372 /* Do we use a global set of coordinates? */
3373 bColl = ISCOLL(rotg);
3375 /* Allocate space for collective coordinates if needed */
3378 snew(erg->xc, erg->rotg->nat);
3379 snew(erg->xc_shifts, erg->rotg->nat);
3380 snew(erg->xc_eshifts, erg->rotg->nat);
3381 snew(erg->xc_old, erg->rotg->nat);
3383 if (erg->rotg->eFittype == erotgFitNORM)
3385 snew(erg->xc_ref_length, erg->rotg->nat); /* in case fit type NORM is chosen */
3386 snew(erg->xc_norm, erg->rotg->nat);
3391 snew(erg->xr_loc, erg->rotg->nat);
3392 snew(erg->x_loc_pbc, erg->rotg->nat);
3395 copy_rvec(erg->rotg->inputVec, erg->vec);
3396 snew(erg->f_rot_loc, erg->rotg->nat);
3398 /* Make space for the calculation of the potential at other angles (used
3399 * for fitting only) */
3400 if (erotgFitPOT == erg->rotg->eFittype)
3402 snew(erg->PotAngleFit, 1);
3403 snew(erg->PotAngleFit->degangle, erg->rotg->PotAngle_nstep);
3404 snew(erg->PotAngleFit->V, erg->rotg->PotAngle_nstep);
3405 snew(erg->PotAngleFit->rotmat, erg->rotg->PotAngle_nstep);
3407 /* Get the set of angles around the reference angle */
3408 start = -0.5 * (erg->rotg->PotAngle_nstep - 1)*erg->rotg->PotAngle_step;
3409 for (int i = 0; i < erg->rotg->PotAngle_nstep; i++)
3411 erg->PotAngleFit->degangle[i] = start + i*erg->rotg->PotAngle_step;
3416 erg->PotAngleFit = nullptr;
3419 /* Copy the masses so that the center can be determined. For all types of
3420 * enforced rotation, we store the masses in the erg->mc array. */
3421 snew(erg->mc, erg->rotg->nat);
3424 snew(erg->mc_sorted, erg->rotg->nat);
3428 snew(erg->m_loc, erg->rotg->nat);
3432 for (int i = 0; i < erg->rotg->nat; i++)
3434 if (erg->rotg->bMassW)
3436 mass = mtopGetAtomMass(mtop, erg->rotg->ind[i], &molb);
3445 erg->invmass = 1.0/totalmass;
3447 /* Set xc_ref_center for any rotation potential */
3448 if ((erg->rotg->eType == erotgISO) || (erg->rotg->eType == erotgPM) || (erg->rotg->eType == erotgRM) || (erg->rotg->eType == erotgRM2))
3450 /* Set the pivot point for the fixed, stationary-axis potentials. This
3451 * won't change during the simulation */
3452 copy_rvec(erg->rotg->pivot, erg->xc_ref_center);
3453 copy_rvec(erg->rotg->pivot, erg->xc_center );
3457 /* Center of the reference positions */
3458 get_center(erg->rotg->x_ref, erg->mc, erg->rotg->nat, erg->xc_ref_center);
3460 /* Center of the actual positions */
3463 snew(xdum, erg->rotg->nat);
3464 for (int i = 0; i < erg->rotg->nat; i++)
3466 int ii = erg->rotg->ind[i];
3467 copy_rvec(x[ii], xdum[i]);
3469 get_center(xdum, erg->mc, erg->rotg->nat, erg->xc_center);
3475 gmx_bcast(sizeof(erg->xc_center), erg->xc_center, cr);
3482 /* Save the original (whole) set of positions in xc_old such that at later
3483 * steps the rotation group can always be made whole again. If the simulation is
3484 * restarted, we compute the starting reference positions (given the time)
3485 * and assume that the correct PBC image of each position is the one nearest
3486 * to the current reference */
3489 /* Calculate the rotation matrix for this angle: */
3490 t_start = ir->init_t + ir->init_step*ir->delta_t;
3491 erg->degangle = erg->rotg->rate * t_start;
3492 calc_rotmat(erg->vec, erg->degangle, erg->rotmat);
3494 for (int i = 0; i < erg->rotg->nat; i++)
3496 int ii = erg->rotg->ind[i];
3498 /* Subtract pivot, rotate, and add pivot again. This will yield the
3499 * reference position for time t */
3500 rvec_sub(erg->rotg->x_ref[i], erg->xc_ref_center, coord);
3501 mvmul(erg->rotmat, coord, xref);
3502 rvec_inc(xref, erg->xc_ref_center);
3504 copy_correct_pbc_image(x[ii], erg->xc_old[i], xref, box, 3);
3510 gmx_bcast(erg->rotg->nat*sizeof(erg->xc_old[0]), erg->xc_old, cr);
3515 if ( (erg->rotg->eType != erotgFLEX) && (erg->rotg->eType != erotgFLEX2) )
3517 /* Put the reference positions into origin: */
3518 for (int i = 0; i < erg->rotg->nat; i++)
3520 rvec_dec(erg->rotg->x_ref[i], erg->xc_ref_center);
3524 /* Enforced rotation with flexible axis */
3527 /* Calculate maximum beta value from minimum gaussian (performance opt.) */
3528 erg->max_beta = calc_beta_max(erg->rotg->min_gaussian, erg->rotg->slab_dist);
3530 /* Determine the smallest and largest coordinate with respect to the rotation vector */
3531 get_firstlast_atom_ref(erg, &ref_firstindex, &ref_lastindex);
3533 /* From the extreme positions of the reference group, determine the first
3534 * and last slab of the reference. */
3535 get_firstlast_slab_ref(erg, erg->mc, ref_firstindex, ref_lastindex);
3537 /* Allocate memory for the slabs */
3538 allocate_slabs(erg, fplog, bVerbose);
3540 /* Flexible rotation: determine the reference centers for the rest of the simulation */
3541 erg->slab_first = erg->slab_first_ref;
3542 erg->slab_last = erg->slab_last_ref;
3543 get_slab_centers(erg, erg->rotg->x_ref, erg->mc, -1, out_slabs, bOutputCenters, TRUE);
3545 /* Length of each x_rotref vector from center (needed if fit routine NORM is chosen): */
3546 if (erg->rotg->eFittype == erotgFitNORM)
3548 for (int i = 0; i < erg->rotg->nat; i++)
3550 rvec_sub(erg->rotg->x_ref[i], erg->xc_ref_center, coord);
3551 erg->xc_ref_length[i] = norm(coord);
3557 /* Calculate the size of the MPI buffer needed in reduce_output() */
3558 static int calc_mpi_bufsize(const gmx_enfrot *er)
3561 int count_total = 0;
3562 for (int g = 0; g < er->rot->ngrp; g++)
3564 const t_rotgrp *rotg = &er->rot->grp[g];
3565 const gmx_enfrotgrp *erg = &er->enfrotgrp[g];
3567 /* Count the items that are transferred for this group: */
3568 int count_group = 4; /* V, torque, angle, weight */
3570 /* Add the maximum number of slabs for flexible groups */
3573 count_group += erg->slab_last_ref - erg->slab_first_ref + 1;
3576 /* Add space for the potentials at different angles: */
3577 if (erotgFitPOT == erg->rotg->eFittype)
3579 count_group += erg->rotg->PotAngle_nstep;
3582 /* Add to the total number: */
3583 count_total += count_group;
3590 std::unique_ptr<gmx::EnforcedRotation>
3591 init_rot(FILE *fplog, t_inputrec *ir, int nfile, const t_filenm fnm[],
3592 const t_commrec *cr, gmx::LocalAtomSetManager * atomSets, const t_state *globalState, gmx_mtop_t *mtop, const gmx_output_env_t *oenv,
3593 const MdrunOptions &mdrunOptions)
3595 int nat_max = 0; /* Size of biggest rotation group */
3596 rvec *x_pbc = nullptr; /* Space for the pbc-correct atom positions */
3598 if (MASTER(cr) && mdrunOptions.verbose)
3600 fprintf(stdout, "%s Initializing ...\n", RotStr);
3603 auto enforcedRotation = gmx::compat::make_unique<gmx::EnforcedRotation>();
3604 gmx_enfrot *er = enforcedRotation->getLegacyEnfrot();
3605 // TODO When this module implements IMdpOptions, the ownership will become more clear.
3607 er->appendFiles = mdrunOptions.continuationOptions.appendFiles;
3609 /* When appending, skip first output to avoid duplicate entries in the data files */
3610 if (er->appendFiles)
3619 if (MASTER(cr) && er->bOut)
3621 please_cite(fplog, "Kutzner2011");
3624 /* Output every step for reruns */
3625 if (mdrunOptions.rerun)
3627 if (nullptr != fplog)
3629 fprintf(fplog, "%s rerun - will write rotation output every available step.\n", RotStr);
3636 er->nstrout = er->rot->nstrout;
3637 er->nstsout = er->rot->nstsout;
3640 er->out_slabs = nullptr;
3641 if (MASTER(cr) && HaveFlexibleGroups(er->rot) )
3643 er->out_slabs = open_slab_out(opt2fn("-rs", nfile, fnm), er);
3648 /* Remove pbc, make molecule whole.
3649 * When ir->bContinuation=TRUE this has already been done, but ok. */
3650 snew(x_pbc, mtop->natoms);
3651 copy_rvecn(as_rvec_array(globalState->x.data()), x_pbc, 0, mtop->natoms);
3652 do_pbc_first_mtop(nullptr, ir->ePBC, globalState->box, mtop, x_pbc);
3653 /* All molecules will be whole now, but not necessarily in the home box.
3654 * Additionally, if a rotation group consists of more than one molecule
3655 * (e.g. two strands of DNA), each one of them can end up in a different
3656 * periodic box. This is taken care of in init_rot_group. */
3659 /* Allocate space for the per-rotation-group data: */
3660 er->enfrotgrp.resize(er->rot->ngrp);
3662 for (auto &ergRef : er->enfrotgrp)
3664 gmx_enfrotgrp *erg = &ergRef;
3665 erg->rotg = &er->rot->grp[groupIndex];
3666 erg->atomSet = gmx::compat::make_unique<gmx::LocalAtomSet>(atomSets->add({erg->rotg->ind, erg->rotg->ind + erg->rotg->nat}));
3667 erg->groupIndex = groupIndex;
3669 if (nullptr != fplog)
3671 fprintf(fplog, "%s group %d type '%s'\n", RotStr, groupIndex, erotg_names[erg->rotg->eType]);
3674 if (erg->rotg->nat > 0)
3676 nat_max = std::max(nat_max, erg->rotg->nat);
3678 init_rot_group(fplog, cr, erg, x_pbc, mtop, mdrunOptions.verbose, er->out_slabs, MASTER(cr) ? globalState->box : nullptr, ir,
3679 !er->appendFiles); /* Do not output the reference centers
3680 * again if we are appending */
3685 /* Allocate space for enforced rotation buffer variables */
3686 er->bufsize = nat_max;
3687 snew(er->data, nat_max);
3688 snew(er->xbuf, nat_max);
3689 snew(er->mbuf, nat_max);
3691 /* Buffers for MPI reducing torques, angles, weights (for each group), and V */
3694 er->mpi_bufsize = calc_mpi_bufsize(er) + 100; /* larger to catch errors */
3695 snew(er->mpi_inbuf, er->mpi_bufsize);
3696 snew(er->mpi_outbuf, er->mpi_bufsize);
3700 er->mpi_bufsize = 0;
3701 er->mpi_inbuf = nullptr;
3702 er->mpi_outbuf = nullptr;
3705 /* Only do I/O on the MASTER */
3706 er->out_angles = nullptr;
3707 er->out_rot = nullptr;
3708 er->out_torque = nullptr;
3711 er->out_rot = open_rot_out(opt2fn("-ro", nfile, fnm), oenv, er);
3713 if (er->nstsout > 0)
3715 if (HaveFlexibleGroups(er->rot) || HavePotFitGroups(er->rot) )
3717 er->out_angles = open_angles_out(opt2fn("-ra", nfile, fnm), er);
3719 if (HaveFlexibleGroups(er->rot) )
3721 er->out_torque = open_torque_out(opt2fn("-rt", nfile, fnm), er);
3727 return enforcedRotation;
3730 /* Rotate the local reference positions and store them in
3731 * erg->xr_loc[0...(nat_loc-1)]
3733 * Note that we already subtracted u or y_c from the reference positions
3734 * in init_rot_group().
3736 static void rotate_local_reference(gmx_enfrotgrp *erg)
3738 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
3739 for (size_t i = 0; i < erg->atomSet->numAtomsLocal(); i++)
3741 /* Index of this rotation group atom with respect to the whole rotation group */
3742 int ii = collectiveRotationGroupIndex[i];
3744 mvmul(erg->rotmat, erg->rotg->x_ref[ii], erg->xr_loc[i]);
3749 /* Select the PBC representation for each local x position and store that
3750 * for later usage. We assume the right PBC image of an x is the one nearest to
3751 * its rotated reference */
3752 static void choose_pbc_image(rvec x[],
3754 matrix box, int npbcdim)
3756 const auto &localRotationGroupIndex = erg->atomSet->localIndex();
3757 for (gmx::index i = 0; i < localRotationGroupIndex.size(); i++)
3759 /* Index of a rotation group atom */
3760 int ii = localRotationGroupIndex[i];
3762 /* Get the correctly rotated reference position. The pivot was already
3763 * subtracted in init_rot_group() from the reference positions. Also,
3764 * the reference positions have already been rotated in
3765 * rotate_local_reference(). For the current reference position we thus
3766 * only need to add the pivot again. */
3768 copy_rvec(erg->xr_loc[i], xref);
3769 rvec_inc(xref, erg->xc_ref_center);
3771 copy_correct_pbc_image(x[ii], erg->x_loc_pbc[i], xref, box, npbcdim);
3776 void do_rotation(const t_commrec *cr,
3784 gmx_bool outstep_slab, outstep_rot;
3787 gmx_potfit *fit = nullptr; /* For fit type 'potential' determine the fit
3788 angle via the potential minimum */
3794 /* When to output in main rotation output file */
3795 outstep_rot = do_per_step(step, er->nstrout) && er->bOut;
3796 /* When to output per-slab data */
3797 outstep_slab = do_per_step(step, er->nstsout) && er->bOut;
3799 /* Output time into rotation output file */
3800 if (outstep_rot && MASTER(cr))
3802 fprintf(er->out_rot, "%12.3e", t);
3805 /**************************************************************************/
3806 /* First do ALL the communication! */
3807 for (auto &ergRef : er->enfrotgrp)
3809 gmx_enfrotgrp *erg = &ergRef;
3810 const t_rotgrp *rotg = erg->rotg;
3812 /* Do we use a collective (global) set of coordinates? */
3813 bColl = ISCOLL(rotg);
3815 /* Calculate the rotation matrix for this angle: */
3816 erg->degangle = rotg->rate * t;
3817 calc_rotmat(erg->vec, erg->degangle, erg->rotmat);
3821 /* Transfer the rotation group's positions such that every node has
3822 * all of them. Every node contributes its local positions x and stores
3823 * it in the collective erg->xc array. */
3824 communicate_group_positions(cr, erg->xc, erg->xc_shifts, erg->xc_eshifts, bNS,
3825 x, rotg->nat, erg->atomSet->numAtomsLocal(), erg->atomSet->localIndex().data(), erg->atomSet->collectiveIndex().data(), erg->xc_old, box);
3829 /* Fill the local masses array;
3830 * this array changes in DD/neighborsearching steps */
3833 const auto &collectiveRotationGroupIndex = erg->atomSet->collectiveIndex();
3834 for (gmx::index i = 0; i < collectiveRotationGroupIndex.size(); i++)
3836 /* Index of local atom w.r.t. the collective rotation group */
3837 int ii = collectiveRotationGroupIndex[i];
3838 erg->m_loc[i] = erg->mc[ii];
3842 /* Calculate Omega*(y_i-y_c) for the local positions */
3843 rotate_local_reference(erg);
3845 /* Choose the nearest PBC images of the group atoms with respect
3846 * to the rotated reference positions */
3847 choose_pbc_image(x, erg, box, 3);
3849 /* Get the center of the rotation group */
3850 if ( (rotg->eType == erotgISOPF) || (rotg->eType == erotgPMPF) )
3852 get_center_comm(cr, erg->x_loc_pbc, erg->m_loc, erg->atomSet->numAtomsLocal(), rotg->nat, erg->xc_center);
3856 } /* End of loop over rotation groups */
3858 /**************************************************************************/
3859 /* Done communicating, we can start to count cycles for the load balancing now ... */
3860 if (DOMAINDECOMP(cr))
3862 ddReopenBalanceRegionCpu(cr->dd);
3869 for (auto &ergRef : er->enfrotgrp)
3871 gmx_enfrotgrp *erg = &ergRef;
3872 const t_rotgrp *rotg = erg->rotg;
3874 if (outstep_rot && MASTER(cr))
3876 fprintf(er->out_rot, "%12.4f", erg->degangle);
3879 /* Calculate angles and rotation matrices for potential fitting: */
3880 if ( (outstep_rot || outstep_slab) && (erotgFitPOT == rotg->eFittype) )
3882 fit = erg->PotAngleFit;
3883 for (int i = 0; i < rotg->PotAngle_nstep; i++)
3885 calc_rotmat(erg->vec, erg->degangle + fit->degangle[i], fit->rotmat[i]);
3887 /* Clear value from last step */
3888 erg->PotAngleFit->V[i] = 0.0;
3892 /* Clear values from last time step */
3894 erg->torque_v = 0.0;
3896 erg->weight_v = 0.0;
3898 switch (rotg->eType)
3904 do_fixed(erg, outstep_rot, outstep_slab);
3907 do_radial_motion(erg, outstep_rot, outstep_slab);
3910 do_radial_motion_pf(erg, x, box, outstep_rot, outstep_slab);
3914 do_radial_motion2(erg, x, box, outstep_rot, outstep_slab);
3918 /* Subtract the center of the rotation group from the collective positions array
3919 * Also store the center in erg->xc_center since it needs to be subtracted
3920 * in the low level routines from the local coordinates as well */
3921 get_center(erg->xc, erg->mc, rotg->nat, erg->xc_center);
3922 svmul(-1.0, erg->xc_center, transvec);
3923 translate_x(erg->xc, rotg->nat, transvec);
3924 do_flexible(MASTER(cr), er, erg, x, box, t, outstep_rot, outstep_slab);
3928 /* Do NOT subtract the center of mass in the low level routines! */
3929 clear_rvec(erg->xc_center);
3930 do_flexible(MASTER(cr), er, erg, x, box, t, outstep_rot, outstep_slab);
3933 gmx_fatal(FARGS, "No such rotation potential.");
3940 fprintf(stderr, "%s calculation (step %d) took %g seconds.\n", RotStr, step, MPI_Wtime()-t0);