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56 #include "mtop_util.h"
58 #include "mpelogging.h"
60 #include "groupcoord.h"
63 /* We use the same defines as in mvdata.c here */
64 #define block_bc(cr, d) gmx_bcast( sizeof(d), &(d),(cr))
65 #define nblock_bc(cr,nr,d) gmx_bcast((nr)*sizeof((d)[0]), (d),(cr))
66 #define snew_bc(cr,d,nr) { if (!MASTER(cr)) snew((d),(nr)); }
69 /* enum to identify the type of ED: none, normal ED, flooding */
70 enum {eEDnone, eEDedsam, eEDflood, eEDnr};
72 /* enum to identify operations on reference, average, origin, target structures */
73 enum {eedREF, eedAV, eedORI, eedTAR, eedNR};
78 int neig; /* nr of eigenvectors */
79 int *ieig; /* index nrs of eigenvectors */
80 real *stpsz; /* stepsizes (per eigenvector) */
81 rvec **vec; /* eigenvector components */
82 real *xproj; /* instantaneous x projections */
83 real *fproj; /* instantaneous f projections */
84 real radius; /* instantaneous radius */
85 real *refproj; /* starting or target projecions */
86 /* When using flooding as harmonic restraint: The current reference projection
87 * is at each step calculated from the initial refproj0 and the slope. */
88 real *refproj0,*refprojslope;
94 t_eigvec mon; /* only monitored, no constraints */
95 t_eigvec linfix; /* fixed linear constraints */
96 t_eigvec linacc; /* acceptance linear constraints */
97 t_eigvec radfix; /* fixed radial constraints (exp) */
98 t_eigvec radacc; /* acceptance radial constraints (exp) */
99 t_eigvec radcon; /* acceptance rad. contraction constr. */
106 gmx_bool bHarmonic; /* Use flooding for harmonic restraint on
108 gmx_bool bConstForce; /* Do not calculate a flooding potential,
109 instead flood with a constant force */
119 rvec *forces_cartesian;
120 t_eigvec vecs; /* use flooding for these */
124 /* This type is for the average, reference, target, and origin structure */
125 typedef struct gmx_edx
127 int nr; /* number of atoms this structure contains */
128 int nr_loc; /* number of atoms on local node */
129 int *anrs; /* atom index numbers */
130 int *anrs_loc; /* local atom index numbers */
131 int nalloc_loc; /* allocation size of anrs_loc */
132 int *c_ind; /* at which position of the whole anrs
133 * array is a local atom?, i.e.
134 * c_ind[0...nr_loc-1] gives the atom index
135 * with respect to the collective
136 * anrs[0...nr-1] array */
137 rvec *x; /* positions for this structure */
138 rvec *x_old; /* used to keep track of the shift vectors
139 such that the ED molecule can always be
140 made whole in the parallel case */
141 real *m; /* masses */
142 real mtot; /* total mass (only used in sref) */
143 real *sqrtm; /* sqrt of the masses used for mass-
144 * weighting of analysis (only used in sav) */
150 int nini; /* total Nr of atoms */
151 gmx_bool fitmas; /* true if trans fit with cm */
152 gmx_bool pcamas; /* true if mass-weighted PCA */
153 int presteps; /* number of steps to run without any
154 * perturbations ... just monitoring */
155 int outfrq; /* freq (in steps) of writing to edo */
156 int maxedsteps; /* max nr of steps per cycle */
158 /* all gmx_edx datasets are copied to all nodes in the parallel case */
159 struct gmx_edx sref; /* reference positions, to these fitting
161 gmx_bool bRefEqAv; /* If true, reference & average indices
162 * are the same. Used for optimization */
163 struct gmx_edx sav; /* average positions */
164 struct gmx_edx star; /* target positions */
165 struct gmx_edx sori; /* origin positions */
167 t_edvecs vecs; /* eigenvectors */
168 real slope; /* minimal slope in acceptance radexp */
170 gmx_bool bNeedDoEdsam; /* if any of the options mon, linfix, ...
171 * is used (i.e. apart from flooding) */
172 t_edflood flood; /* parameters especially for flooding */
173 struct t_ed_buffer *buf; /* handle to local buffers */
174 struct edpar *next_edi; /* Pointer to another ed dataset */
178 typedef struct gmx_edsam
180 int eEDtype; /* Type of ED: see enums above */
181 const char *edinam; /* name of ED sampling input file */
182 const char *edonam; /* output */
183 FILE *edo; /* output file pointer */
186 gmx_bool bStartFromCpt;
194 rvec old_transvec,older_transvec,transvec_compact;
195 rvec *xcoll; /* Positions from all nodes, this is the
196 collective set we work on.
197 These are the positions of atoms with
198 average structure indices */
199 rvec *xc_ref; /* same but with reference structure indices */
200 ivec *shifts_xcoll; /* Shifts for xcoll */
201 ivec *extra_shifts_xcoll; /* xcoll shift changes since last NS step */
202 ivec *shifts_xc_ref; /* Shifts for xc_ref */
203 ivec *extra_shifts_xc_ref; /* xc_ref shift changes since last NS step */
204 gmx_bool bUpdateShifts; /* TRUE in NS steps to indicate that the
205 ED shifts for this ED dataset need to
210 /* definition of ED buffer structure */
213 struct t_fit_to_ref * fit_to_ref;
214 struct t_do_edfit * do_edfit;
215 struct t_do_edsam * do_edsam;
216 struct t_do_radcon * do_radcon;
220 /* Function declarations */
221 static void fit_to_reference(rvec *xcoll,rvec transvec,matrix rotmat,t_edpar *edi);
223 static void translate_and_rotate(rvec *x,int nat,rvec transvec,matrix rotmat);
224 /* End function declarations */
227 /* Does not subtract average positions, projection on single eigenvector is returned
228 * used by: do_linfix, do_linacc, do_radfix, do_radacc, do_radcon
229 * Average position is subtracted in ed_apply_constraints prior to calling projectx
231 static real projectx(t_edpar *edi, rvec *xcoll, rvec *vec)
237 for (i=0; i<edi->sav.nr; i++)
238 proj += edi->sav.sqrtm[i]*iprod(vec[i], xcoll[i]);
244 /* Specialized: projection is stored in vec->refproj
245 * -> used for radacc, radfix, radcon and center of flooding potential
246 * subtracts average positions, projects vector x */
247 static void rad_project(t_edpar *edi, rvec *x, t_eigvec *vec, t_commrec *cr)
252 /* Subtract average positions */
253 for (i = 0; i < edi->sav.nr; i++)
254 rvec_dec(x[i], edi->sav.x[i]);
256 for (i = 0; i < vec->neig; i++)
258 vec->refproj[i] = projectx(edi,x,vec->vec[i]);
259 rad += pow((vec->refproj[i]-vec->xproj[i]),2);
261 vec->radius=sqrt(rad);
263 /* Add average positions */
264 for (i = 0; i < edi->sav.nr; i++)
265 rvec_inc(x[i], edi->sav.x[i]);
269 /* Project vector x, subtract average positions prior to projection and add
270 * them afterwards to retain the unchanged vector. Store in xproj. Mass-weighting
272 static void project_to_eigvectors(rvec *x, /* The positions to project to an eigenvector */
273 t_eigvec *vec, /* The eigenvectors */
279 if (!vec->neig) return;
281 /* Subtract average positions */
282 for (i=0; i<edi->sav.nr; i++)
283 rvec_dec(x[i], edi->sav.x[i]);
285 for (i=0; i<vec->neig; i++)
286 vec->xproj[i] = projectx(edi, x, vec->vec[i]);
288 /* Add average positions */
289 for (i=0; i<edi->sav.nr; i++)
290 rvec_inc(x[i], edi->sav.x[i]);
294 /* Project vector x onto all edi->vecs (mon, linfix,...) */
295 static void project(rvec *x, /* positions to project */
296 t_edpar *edi) /* edi data set */
298 /* It is not more work to subtract the average position in every
299 * subroutine again, because these routines are rarely used simultanely */
300 project_to_eigvectors(x, &edi->vecs.mon , edi);
301 project_to_eigvectors(x, &edi->vecs.linfix, edi);
302 project_to_eigvectors(x, &edi->vecs.linacc, edi);
303 project_to_eigvectors(x, &edi->vecs.radfix, edi);
304 project_to_eigvectors(x, &edi->vecs.radacc, edi);
305 project_to_eigvectors(x, &edi->vecs.radcon, edi);
309 static real calc_radius(t_eigvec *vec)
315 for (i=0; i<vec->neig; i++)
316 rad += pow((vec->refproj[i]-vec->xproj[i]),2);
318 return rad=sqrt(rad);
324 static void dump_xcoll(t_edpar *edi, struct t_do_edsam *buf, t_commrec *cr,
331 ivec *shifts, *eshifts;
338 shifts = buf->shifts_xcoll;
339 eshifts = buf->extra_shifts_xcoll;
341 sprintf(fn, "xcolldump_step%d.txt", step);
344 for (i=0; i<edi->sav.nr; i++)
345 fprintf(fp, "%d %9.5f %9.5f %9.5f %d %d %d %d %d %d\n",
347 xcoll[i][XX] , xcoll[i][YY] , xcoll[i][ZZ],
348 shifts[i][XX] , shifts[i][YY] , shifts[i][ZZ],
349 eshifts[i][XX], eshifts[i][YY], eshifts[i][ZZ]);
356 static void dump_edi_positions(FILE *out, struct gmx_edx *s, const char name[])
361 fprintf(out, "#%s positions:\n%d\n", name, s->nr);
365 fprintf(out, "#index, x, y, z");
367 fprintf(out, ", sqrt(m)");
368 for (i=0; i<s->nr; i++)
370 fprintf(out, "\n%6d %11.6f %11.6f %11.6f",s->anrs[i], s->x[i][XX], s->x[i][YY], s->x[i][ZZ]);
372 fprintf(out,"%9.3f",s->sqrtm[i]);
379 static void dump_edi_eigenvecs(FILE *out, t_eigvec *ev,
380 const char name[], int length)
385 fprintf(out, "#%s eigenvectors:\n%d\n", name, ev->neig);
386 /* Dump the data for every eigenvector: */
387 for (i=0; i<ev->neig; i++)
389 fprintf(out, "EV %4d\ncomponents %d\nstepsize %f\nxproj %f\nfproj %f\nrefproj %f\nradius %f\nComponents:\n",
390 ev->ieig[i], length, ev->stpsz[i], ev->xproj[i], ev->fproj[i], ev->refproj[i], ev->radius);
391 for (j=0; j<length; j++)
392 fprintf(out, "%11.6f %11.6f %11.6f\n", ev->vec[i][j][XX], ev->vec[i][j][YY], ev->vec[i][j][ZZ]);
398 static void dump_edi(t_edpar *edpars, t_commrec *cr, int nr_edi)
404 sprintf(fn, "EDdump_node%d_edi%d", cr->nodeid, nr_edi);
405 out = ffopen(fn, "w");
407 fprintf(out,"#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n",
408 edpars->nini,edpars->fitmas,edpars->pcamas);
409 fprintf(out,"#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n",
410 edpars->outfrq,edpars->maxedsteps,edpars->slope);
411 fprintf(out,"#PRESTEPS\n %d\n#DELTA_F0\n %f\n#TAU\n %f\n#EFL_NULL\n %f\n#ALPHA2\n %f\n",
412 edpars->presteps,edpars->flood.deltaF0,edpars->flood.tau,
413 edpars->flood.constEfl,edpars->flood.alpha2);
415 /* Dump reference, average, target, origin positions */
416 dump_edi_positions(out, &edpars->sref, "REFERENCE");
417 dump_edi_positions(out, &edpars->sav , "AVERAGE" );
418 dump_edi_positions(out, &edpars->star, "TARGET" );
419 dump_edi_positions(out, &edpars->sori, "ORIGIN" );
421 /* Dump eigenvectors */
422 dump_edi_eigenvecs(out, &edpars->vecs.mon , "MONITORED", edpars->sav.nr);
423 dump_edi_eigenvecs(out, &edpars->vecs.linfix, "LINFIX" , edpars->sav.nr);
424 dump_edi_eigenvecs(out, &edpars->vecs.linacc, "LINACC" , edpars->sav.nr);
425 dump_edi_eigenvecs(out, &edpars->vecs.radfix, "RADFIX" , edpars->sav.nr);
426 dump_edi_eigenvecs(out, &edpars->vecs.radacc, "RADACC" , edpars->sav.nr);
427 dump_edi_eigenvecs(out, &edpars->vecs.radcon, "RADCON" , edpars->sav.nr);
429 /* Dump flooding eigenvectors */
430 dump_edi_eigenvecs(out, &edpars->flood.vecs, "FLOODING" , edpars->sav.nr);
432 /* Dump ed local buffer */
433 fprintf(out, "buf->do_edfit =%p\n", (void*)edpars->buf->do_edfit );
434 fprintf(out, "buf->do_edsam =%p\n", (void*)edpars->buf->do_edsam );
435 fprintf(out, "buf->do_radcon =%p\n", (void*)edpars->buf->do_radcon );
442 static void dump_rotmat(FILE* out,matrix rotmat)
444 fprintf(out,"ROTMAT: %12.8f %12.8f %12.8f\n",rotmat[XX][XX],rotmat[XX][YY],rotmat[XX][ZZ]);
445 fprintf(out,"ROTMAT: %12.8f %12.8f %12.8f\n",rotmat[YY][XX],rotmat[YY][YY],rotmat[YY][ZZ]);
446 fprintf(out,"ROTMAT: %12.8f %12.8f %12.8f\n",rotmat[ZZ][XX],rotmat[ZZ][YY],rotmat[ZZ][ZZ]);
451 static void dump_rvec(FILE *out, int dim, rvec *x)
456 for (i=0; i<dim; i++)
457 fprintf(out,"%4d %f %f %f\n",i,x[i][XX],x[i][YY],x[i][ZZ]);
462 static void dump_mat(FILE* out, int dim, double** mat)
467 fprintf(out,"MATRIX:\n");
471 fprintf(out,"%f ",mat[i][j]);
483 static void do_edfit(int natoms,rvec *xp,rvec *x,matrix R,t_edpar *edi)
485 /* this is a copy of do_fit with some modifications */
492 struct t_do_edfit *loc;
495 if(edi->buf->do_edfit != NULL)
500 snew(edi->buf->do_edfit,1);
502 loc = edi->buf->do_edfit;
506 snew(loc->omega,2*DIM);
508 for(i=0; i<2*DIM; i++)
510 snew(loc->omega[i],2*DIM);
511 snew(loc->om[i],2*DIM);
525 /* calculate the matrix U */
527 for(n=0;(n<natoms);n++)
529 for(c=0; (c<DIM); c++)
532 for(r=0; (r<DIM); r++)
540 /* construct loc->omega */
541 /* loc->omega is symmetric -> loc->omega==loc->omega' */
546 loc->omega[r][c]=u[r-3][c];
547 loc->omega[c][r]=u[r-3][c];
555 /* determine h and k */
559 dump_mat(stderr,2*DIM,loc->omega);
561 fprintf(stderr,"d[%d] = %f\n",i,d[i]);
564 jacobi(loc->omega,6,d,loc->om,&irot);
567 fprintf(stderr,"IROT=0\n");
569 index=0; /* For the compiler only */
583 vh[j][i]=M_SQRT2*loc->om[i][index];
584 vk[j][i]=M_SQRT2*loc->om[i+DIM][index];
591 R[c][r]=vk[0][r]*vh[0][c]+
597 R[c][r]=vk[0][r]*vh[0][c]+
603 static void rmfit(int nat, rvec *xcoll, rvec transvec, matrix rotmat)
610 * The inverse rotation is described by the transposed rotation matrix */
611 transpose(rotmat,tmat);
612 rotate_x(xcoll, nat, tmat);
614 /* Remove translation */
615 vec[XX]=-transvec[XX];
616 vec[YY]=-transvec[YY];
617 vec[ZZ]=-transvec[ZZ];
618 translate_x(xcoll, nat, vec);
622 /**********************************************************************************
623 ******************** FLOODING ****************************************************
624 **********************************************************************************
626 The flooding ability was added later to edsam. Many of the edsam functionality could be reused for that purpose.
627 The flooding covariance matrix, i.e. the selected eigenvectors and their corresponding eigenvalues are
628 read as 7th Component Group. The eigenvalues are coded into the stepsize parameter (as used by -linfix or -linacc).
630 do_md clls right in the beginning the function init_edsam, which reads the edi file, saves all the necessary information in
631 the edi structure and calls init_flood, to initialise some extra fields in the edi->flood structure.
633 since the flooding acts on forces do_flood is called from the function force() (force.c), while the other
634 edsam functionality is hooked into md via the update() (update.c) function acting as constraint on positions.
636 do_flood makes a copy of the positions,
637 fits them, projects them computes flooding_energy, and flooding forces. The forces are computed in the
638 space of the eigenvectors and are then blown up to the full cartesian space and rotated back to remove the
639 fit. Then do_flood adds these forces to the forcefield-forces
640 (given as parameter) and updates the adaptive flooding parameters Efl and deltaF.
642 To center the flooding potential at a different location one can use the -ori option in make_edi. The ori
643 structure is projected to the system of eigenvectors and then this position in the subspace is used as
644 center of the flooding potential. If the option is not used, the center will be zero in the subspace,
645 i.e. the average structure as given in the make_edi file.
647 To use the flooding potential as restraint, make_edi has the option -restrain, which leads to inverted
648 signs of alpha2 and Efl, such that the sign in the exponential of Vfl is not inverted but the sign of
649 Vfl is inverted. Vfl = Efl * exp (- .../Efl/alpha2*x^2...) With tau>0 the negative Efl will grow slowly
650 so that the restraint is switched off slowly. When Efl==0 and inverted flooding is ON is reached no
651 further adaption is applied, Efl will stay constant at zero.
653 To use restraints with harmonic potentials switch -restrain and -harmonic. Then the eigenvalues are
654 used as spring constants for the harmonic potential.
655 Note that eq3 in the flooding paper (J. Comp. Chem. 2006, 27, 1693-1702) defines the parameter lambda \
656 as the inverse of the spring constant, whereas the implementation uses lambda as the spring constant.
658 To use more than one flooding matrix just concatenate several .edi files (cat flood1.edi flood2.edi > flood_all.edi)
659 the routine read_edi_file reads all of theses flooding files.
660 The structure t_edi is now organized as a list of t_edis and the function do_flood cycles through the list
661 calling the do_single_flood() routine for every single entry. Since every state variables have been kept in one
662 edi there is no interdependence whatsoever. The forces are added together.
664 To write energies into the .edr file, call the function
665 get_flood_enx_names(char**, int *nnames) to get the Header (Vfl1 Vfl2... Vfln)
667 get_flood_energies(real Vfl[],int nnames);
670 - one could program the whole thing such that Efl, Vfl and deltaF is written to the .edr file. -- i dont know how to do that, yet.
672 Maybe one should give a range of atoms for which to remove motion, so that motion is removed with
673 two edsam files from two peptide chains
676 static void write_edo_flood(t_edpar *edi, FILE *fp, gmx_large_int_t step)
680 gmx_bool bOutputRef=FALSE;
683 fprintf(fp,"%d.th FL: %s %12.5e %12.5e %12.5e\n",
684 edi->flood.flood_id, gmx_step_str(step,buf),
685 edi->flood.Efl, edi->flood.Vfl, edi->flood.deltaF);
688 /* Check whether any of the references changes with time (this can happen
689 * in case flooding is used as harmonic restraint). If so, output all the
690 * current reference projections. */
691 if (edi->flood.bHarmonic)
693 for (i = 0; i < edi->flood.vecs.neig; i++)
695 if (edi->flood.vecs.refprojslope[i] != 0.0)
700 fprintf(fp, "Ref. projs.: ");
701 for (i = 0; i < edi->flood.vecs.neig; i++)
703 fprintf(fp, "%12.5e ", edi->flood.vecs.refproj[i]);
708 fprintf(fp,"FL_FORCES: ");
710 for (i=0; i<edi->flood.vecs.neig; i++)
711 fprintf(fp," %12.5e",edi->flood.vecs.fproj[i]);
717 /* From flood.xproj compute the Vfl(x) at this point */
718 static real flood_energy(t_edpar *edi, gmx_large_int_t step)
720 /* compute flooding energy Vfl
721 Vfl = Efl * exp( - \frac {kT} {2Efl alpha^2} * sum_i { \lambda_i c_i^2 } )
722 \lambda_i is the reciprocal eigenvalue 1/\sigma_i
723 it is already computed by make_edi and stored in stpsz[i]
725 Vfl = - Efl * 1/2(sum _i {\frac 1{\lambda_i} c_i^2})
732 /* Each time this routine is called (i.e. each time step), we add a small
733 * value to the reference projection. This way a harmonic restraint towards
734 * a moving reference is realized. If no value for the additive constant
735 * is provided in the edi file, the reference will not change. */
736 if (edi->flood.bHarmonic)
738 for (i=0; i<edi->flood.vecs.neig; i++)
740 edi->flood.vecs.refproj[i] = edi->flood.vecs.refproj0[i] + step * edi->flood.vecs.refprojslope[i];
745 /* Compute sum which will be the exponent of the exponential */
746 for (i=0; i<edi->flood.vecs.neig; i++)
748 /* stpsz stores the reciprocal eigenvalue 1/sigma_i */
749 sum += edi->flood.vecs.stpsz[i]*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i])*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i]);
752 /* Compute the Gauss function*/
753 if (edi->flood.bHarmonic)
755 Vfl = -0.5*edi->flood.Efl*sum; /* minus sign because Efl is negative, if restrain is on. */
759 Vfl = edi->flood.Efl!=0 ? edi->flood.Efl*exp(-edi->flood.kT/2/edi->flood.Efl/edi->flood.alpha2*sum) :0;
766 /* From the position and from Vfl compute forces in subspace -> store in edi->vec.flood.fproj */
767 static void flood_forces(t_edpar *edi)
769 /* compute the forces in the subspace of the flooding eigenvectors
770 * by the formula F_i= V_{fl}(c) * ( \frac {kT} {E_{fl}} \lambda_i c_i */
773 real energy=edi->flood.Vfl;
776 if (edi->flood.bHarmonic)
777 for (i=0; i<edi->flood.vecs.neig; i++)
779 edi->flood.vecs.fproj[i] = edi->flood.Efl* edi->flood.vecs.stpsz[i]*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i]);
782 for (i=0; i<edi->flood.vecs.neig; i++)
784 /* if Efl is zero the forces are zero if not use the formula */
785 edi->flood.vecs.fproj[i] = edi->flood.Efl!=0 ? edi->flood.kT/edi->flood.Efl/edi->flood.alpha2*energy*edi->flood.vecs.stpsz[i]*(edi->flood.vecs.xproj[i]-edi->flood.vecs.refproj[i]) : 0;
790 /* Raise forces from subspace into cartesian space */
791 static void flood_blowup(t_edpar *edi, rvec *forces_cart)
793 /* this function lifts the forces from the subspace to the cartesian space
794 all the values not contained in the subspace are assumed to be zero and then
795 a coordinate transformation from eigenvector to cartesian vectors is performed
796 The nonexistent values don't have to be set to zero explicitly, they would occur
797 as zero valued summands, hence we just stop to compute this part of the sum.
799 for every atom we add all the contributions to this atom from all the different eigenvectors.
801 NOTE: one could add directly to the forcefield forces, would mean we wouldn't have to clear the
802 field forces_cart prior the computation, but we compute the forces separately
803 to have them accessible for diagnostics
810 forces_sub = edi->flood.vecs.fproj;
813 /* Calculate the cartesian forces for the local atoms */
815 /* Clear forces first */
816 for (j=0; j<edi->sav.nr_loc; j++)
817 clear_rvec(forces_cart[j]);
819 /* Now compute atomwise */
820 for (j=0; j<edi->sav.nr_loc; j++)
822 /* Compute forces_cart[edi->sav.anrs[j]] */
823 for (eig=0; eig<edi->flood.vecs.neig; eig++)
825 /* Force vector is force * eigenvector (compute only atom j) */
826 svmul(forces_sub[eig],edi->flood.vecs.vec[eig][edi->sav.c_ind[j]],dum);
827 /* Add this vector to the cartesian forces */
828 rvec_inc(forces_cart[j],dum);
834 /* Update the values of Efl, deltaF depending on tau and Vfl */
835 static void update_adaption(t_edpar *edi)
837 /* this function updates the parameter Efl and deltaF according to the rules given in
838 * 'predicting unimolecular chemical reactions: chemical flooding' M Mueller et al,
841 if ((edi->flood.tau < 0 ? -edi->flood.tau : edi->flood.tau ) > 0.00000001)
843 edi->flood.Efl = edi->flood.Efl+edi->flood.dt/edi->flood.tau*(edi->flood.deltaF0-edi->flood.deltaF);
844 /* check if restrain (inverted flooding) -> don't let EFL become positive */
845 if (edi->flood.alpha2<0 && edi->flood.Efl>-0.00000001)
848 edi->flood.deltaF = (1-edi->flood.dt/edi->flood.tau)*edi->flood.deltaF+edi->flood.dt/edi->flood.tau*edi->flood.Vfl;
853 static void do_single_flood(
858 gmx_large_int_t step,
863 matrix rotmat; /* rotation matrix */
864 matrix tmat; /* inverse rotation */
865 rvec transvec; /* translation vector */
866 struct t_do_edsam *buf;
869 buf=edi->buf->do_edsam;
871 /* Broadcast the positions of the AVERAGE structure such that they are known on
872 * every processor. Each node contributes its local positions x and stores them in
873 * the collective ED array buf->xcoll */
874 communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, buf->bUpdateShifts, x,
875 edi->sav.nr, edi->sav.nr_loc, edi->sav.anrs_loc, edi->sav.c_ind, edi->sav.x_old, box);
877 /* Only assembly REFERENCE positions if their indices differ from the average ones */
879 communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, buf->bUpdateShifts, x,
880 edi->sref.nr, edi->sref.nr_loc, edi->sref.anrs_loc, edi->sref.c_ind, edi->sref.x_old, box);
882 /* If bUpdateShifts was TRUE, the shifts have just been updated in get_positions.
883 * We do not need to update the shifts until the next NS step */
884 buf->bUpdateShifts = FALSE;
886 /* Now all nodes have all of the ED/flooding positions in edi->sav->xcoll,
887 * as well as the indices in edi->sav.anrs */
889 /* Fit the reference indices to the reference structure */
891 fit_to_reference(buf->xcoll , transvec, rotmat, edi);
893 fit_to_reference(buf->xc_ref, transvec, rotmat, edi);
895 /* Now apply the translation and rotation to the ED structure */
896 translate_and_rotate(buf->xcoll, edi->sav.nr, transvec, rotmat);
898 /* Project fitted structure onto supbspace -> store in edi->flood.vecs.xproj */
899 project_to_eigvectors(buf->xcoll,&edi->flood.vecs,edi);
901 if (FALSE == edi->flood.bConstForce)
903 /* Compute Vfl(x) from flood.xproj */
904 edi->flood.Vfl = flood_energy(edi, step);
906 update_adaption(edi);
908 /* Compute the flooding forces */
912 /* Translate them into cartesian positions */
913 flood_blowup(edi, edi->flood.forces_cartesian);
915 /* Rotate forces back so that they correspond to the given structure and not to the fitted one */
916 /* Each node rotates back its local forces */
917 transpose(rotmat,tmat);
918 rotate_x(edi->flood.forces_cartesian, edi->sav.nr_loc, tmat);
920 /* Finally add forces to the main force variable */
921 for (i=0; i<edi->sav.nr_loc; i++)
922 rvec_inc(force[edi->sav.anrs_loc[i]],edi->flood.forces_cartesian[i]);
924 /* Output is written by the master process */
925 if (do_per_step(step,edi->outfrq) && MASTER(cr))
926 write_edo_flood(edi,edo,step);
930 /* Main flooding routine, called from do_force */
931 extern void do_flood(
932 FILE *log, /* md.log file */
933 t_commrec *cr, /* Communication record */
934 rvec x[], /* Positions on the local processor */
935 rvec force[], /* forcefield forces, to these the flooding forces are added */
936 gmx_edsam_t ed, /* ed data structure contains all ED and flooding datasets */
937 matrix box, /* the box */
938 gmx_large_int_t step) /* The relative time step since ir->init_step is already subtracted */
943 if (ed->eEDtype != eEDflood)
949 /* Call flooding for one matrix */
950 if (edi->flood.vecs.neig)
951 do_single_flood(ed->edo,x,force,edi,step,box,cr);
957 /* Called by init_edi, configure some flooding related variables and structures,
958 * print headers to output files */
959 static void init_flood(t_edpar *edi, gmx_edsam_t ed, real dt, t_commrec *cr)
964 edi->flood.Efl = edi->flood.constEfl;
968 if (edi->flood.vecs.neig)
970 /* If in any of the datasets we find a flooding vector, flooding is turned on */
971 ed->eEDtype = eEDflood;
973 fprintf(stderr,"ED: Flooding of matrix %d is switched on.\n", edi->flood.flood_id);
975 if (edi->flood.bConstForce)
977 /* We have used stpsz as a vehicle to carry the fproj values for constant
978 * force flooding. Now we copy that to flood.vecs.fproj. Note that
979 * in const force flooding, fproj is never changed. */
980 for (i=0; i<edi->flood.vecs.neig; i++)
982 edi->flood.vecs.fproj[i] = edi->flood.vecs.stpsz[i];
984 fprintf(stderr, "ED: applying on eigenvector %d a constant force of %g\n",
985 edi->flood.vecs.ieig[i], edi->flood.vecs.fproj[i]);
988 fprintf(ed->edo,"FL_HEADER: Flooding of matrix %d is switched on! The flooding output will have the following format:\n",
989 edi->flood.flood_id);
990 fprintf(ed->edo,"FL_HEADER: Step Efl Vfl deltaF\n");
996 /*********** Energy book keeping ******/
997 static void get_flood_enx_names(t_edpar *edi, char** names, int *nnames) /* get header of energies */
1006 srenew(names,count);
1007 sprintf(buf,"Vfl_%d",count);
1008 names[count-1]=strdup(buf);
1009 actual=actual->next_edi;
1016 static void get_flood_energies(t_edpar *edi, real Vfl[],int nnames)
1018 /*fl has to be big enough to capture nnames-many entries*/
1027 Vfl[count-1]=actual->flood.Vfl;
1028 actual=actual->next_edi;
1031 if (nnames!=count-1)
1032 gmx_fatal(FARGS,"Number of energies is not consistent with t_edi structure");
1034 /************* END of FLOODING IMPLEMENTATION ****************************/
1038 gmx_edsam_t ed_open(int nfile,const t_filenm fnm[],unsigned long Flags,t_commrec *cr)
1043 /* Allocate space for the ED data structure */
1046 /* We want to perform ED (this switch might later be upgraded to eEDflood) */
1047 ed->eEDtype = eEDedsam;
1051 /* Open .edi input file: */
1052 ed->edinam=ftp2fn(efEDI,nfile,fnm);
1053 /* The master opens the .edo output file */
1054 fprintf(stderr,"ED sampling will be performed!\n");
1055 ed->edonam = ftp2fn(efEDO,nfile,fnm);
1056 ed->edo = gmx_fio_fopen(ed->edonam,(Flags & MD_APPENDFILES)? "a+" : "w+");
1057 ed->bStartFromCpt = Flags & MD_STARTFROMCPT;
1063 /* Broadcasts the structure data */
1064 static void bc_ed_positions(t_commrec *cr, struct gmx_edx *s, int stype)
1066 snew_bc(cr, s->anrs, s->nr ); /* Index numbers */
1067 snew_bc(cr, s->x , s->nr ); /* Positions */
1068 nblock_bc(cr, s->nr, s->anrs );
1069 nblock_bc(cr, s->nr, s->x );
1071 /* For the average & reference structures we need an array for the collective indices,
1072 * and we need to broadcast the masses as well */
1073 if (stype == eedAV || stype == eedREF)
1075 /* We need these additional variables in the parallel case: */
1076 snew(s->c_ind , s->nr ); /* Collective indices */
1077 /* Local atom indices get assigned in dd_make_local_group_indices.
1078 * There, also memory is allocated */
1079 s->nalloc_loc = 0; /* allocation size of s->anrs_loc */
1080 snew_bc(cr, s->x_old, s->nr); /* To be able to always make the ED molecule whole, ... */
1081 nblock_bc(cr, s->nr, s->x_old); /* ... keep track of shift changes with the help of old coords */
1084 /* broadcast masses for the reference structure (for mass-weighted fitting) */
1085 if (stype == eedREF)
1087 snew_bc(cr, s->m, s->nr);
1088 nblock_bc(cr, s->nr, s->m);
1091 /* For the average structure we might need the masses for mass-weighting */
1094 snew_bc(cr, s->sqrtm, s->nr);
1095 nblock_bc(cr, s->nr, s->sqrtm);
1096 snew_bc(cr, s->m, s->nr);
1097 nblock_bc(cr, s->nr, s->m);
1102 /* Broadcasts the eigenvector data */
1103 static void bc_ed_vecs(t_commrec *cr, t_eigvec *ev, int length, gmx_bool bHarmonic)
1107 snew_bc(cr, ev->ieig , ev->neig); /* index numbers of eigenvector */
1108 snew_bc(cr, ev->stpsz , ev->neig); /* stepsizes per eigenvector */
1109 snew_bc(cr, ev->xproj , ev->neig); /* instantaneous x projection */
1110 snew_bc(cr, ev->fproj , ev->neig); /* instantaneous f projection */
1111 snew_bc(cr, ev->refproj, ev->neig); /* starting or target projection */
1113 nblock_bc(cr, ev->neig, ev->ieig );
1114 nblock_bc(cr, ev->neig, ev->stpsz );
1115 nblock_bc(cr, ev->neig, ev->xproj );
1116 nblock_bc(cr, ev->neig, ev->fproj );
1117 nblock_bc(cr, ev->neig, ev->refproj);
1119 snew_bc(cr, ev->vec, ev->neig); /* Eigenvector components */
1120 for (i=0; i<ev->neig; i++)
1122 snew_bc(cr, ev->vec[i], length);
1123 nblock_bc(cr, length, ev->vec[i]);
1126 /* For harmonic restraints the reference projections can change with time */
1129 snew_bc(cr, ev->refproj0 , ev->neig);
1130 snew_bc(cr, ev->refprojslope, ev->neig);
1131 nblock_bc(cr, ev->neig, ev->refproj0 );
1132 nblock_bc(cr, ev->neig, ev->refprojslope);
1137 /* Broadcasts the ED / flooding data to other nodes
1138 * and allocates memory where needed */
1139 static void broadcast_ed_data(t_commrec *cr, gmx_edsam_t ed, int numedis)
1145 /* Master lets the other nodes know if its ED only or also flooding */
1146 gmx_bcast(sizeof(ed->eEDtype), &(ed->eEDtype), cr);
1148 snew_bc(cr, ed->edpar,1);
1149 /* Now transfer the ED data set(s) */
1151 for (nr=0; nr<numedis; nr++)
1153 /* Broadcast a single ED data set */
1156 /* Broadcast positions */
1157 bc_ed_positions(cr, &(edi->sref), eedREF); /* reference positions (don't broadcast masses) */
1158 bc_ed_positions(cr, &(edi->sav ), eedAV ); /* average positions (do broadcast masses as well) */
1159 bc_ed_positions(cr, &(edi->star), eedTAR); /* target positions */
1160 bc_ed_positions(cr, &(edi->sori), eedORI); /* origin positions */
1162 /* Broadcast eigenvectors */
1163 bc_ed_vecs(cr, &edi->vecs.mon , edi->sav.nr, FALSE);
1164 bc_ed_vecs(cr, &edi->vecs.linfix, edi->sav.nr, FALSE);
1165 bc_ed_vecs(cr, &edi->vecs.linacc, edi->sav.nr, FALSE);
1166 bc_ed_vecs(cr, &edi->vecs.radfix, edi->sav.nr, FALSE);
1167 bc_ed_vecs(cr, &edi->vecs.radacc, edi->sav.nr, FALSE);
1168 bc_ed_vecs(cr, &edi->vecs.radcon, edi->sav.nr, FALSE);
1169 /* Broadcast flooding eigenvectors and, if needed, values for the moving reference */
1170 bc_ed_vecs(cr, &edi->flood.vecs, edi->sav.nr, edi->flood.bHarmonic);
1172 /* Set the pointer to the next ED dataset */
1175 snew_bc(cr, edi->next_edi, 1);
1176 edi = edi->next_edi;
1182 /* init-routine called for every *.edi-cycle, initialises t_edpar structure */
1183 static void init_edi(gmx_mtop_t *mtop,t_inputrec *ir,
1184 t_commrec *cr,gmx_edsam_t ed,t_edpar *edi)
1187 real totalmass = 0.0;
1191 /* NOTE Init_edi is executed on the master process only
1192 * The initialized data sets are then transmitted to the
1193 * other nodes in broadcast_ed_data */
1195 edi->bNeedDoEdsam = edi->vecs.mon.neig
1196 || edi->vecs.linfix.neig
1197 || edi->vecs.linacc.neig
1198 || edi->vecs.radfix.neig
1199 || edi->vecs.radacc.neig
1200 || edi->vecs.radcon.neig;
1202 /* evaluate masses (reference structure) */
1203 snew(edi->sref.m, edi->sref.nr);
1204 for (i = 0; i < edi->sref.nr; i++)
1208 gmx_mtop_atomnr_to_atom(mtop,edi->sref.anrs[i],&atom);
1209 edi->sref.m[i] = atom->m;
1213 edi->sref.m[i] = 1.0;
1216 /* Check that every m > 0. Bad things will happen otherwise. */
1217 if (edi->sref.m[i] <= 0.0)
1219 gmx_fatal(FARGS, "Reference structure atom %d (sam.edi index %d) has a mass of %g.\n"
1220 "For a mass-weighted fit, all reference structure atoms need to have a mass >0.\n"
1221 "Either make the covariance analysis non-mass-weighted, or exclude massless\n"
1222 "atoms from the reference structure by creating a proper index group.\n",
1223 i, edi->sref.anrs[i]+1, edi->sref.m[i]);
1226 totalmass += edi->sref.m[i];
1228 edi->sref.mtot = totalmass;
1230 /* Masses m and sqrt(m) for the average structure. Note that m
1231 * is needed if forces have to be evaluated in do_edsam */
1232 snew(edi->sav.sqrtm, edi->sav.nr );
1233 snew(edi->sav.m , edi->sav.nr );
1234 for (i = 0; i < edi->sav.nr; i++)
1236 gmx_mtop_atomnr_to_atom(mtop,edi->sav.anrs[i],&atom);
1237 edi->sav.m[i] = atom->m;
1240 edi->sav.sqrtm[i] = sqrt(atom->m);
1244 edi->sav.sqrtm[i] = 1.0;
1247 /* Check that every m > 0. Bad things will happen otherwise. */
1248 if (edi->sav.sqrtm[i] <= 0.0)
1250 gmx_fatal(FARGS, "Average structure atom %d (sam.edi index %d) has a mass of %g.\n"
1251 "For ED with mass-weighting, all average structure atoms need to have a mass >0.\n"
1252 "Either make the covariance analysis non-mass-weighted, or exclude massless\n"
1253 "atoms from the average structure by creating a proper index group.\n",
1254 i, edi->sav.anrs[i]+1, atom->m);
1258 /* put reference structure in origin */
1259 get_center(edi->sref.x, edi->sref.m, edi->sref.nr, com);
1263 translate_x(edi->sref.x, edi->sref.nr, com);
1265 /* Init ED buffer */
1270 static void check(const char *line, const char *label)
1272 if (!strstr(line,label))
1273 gmx_fatal(FARGS,"Could not find input parameter %s at expected position in edsam input-file (.edi)\nline read instead is %s",label,line);
1277 static int read_checked_edint(FILE *file,const char *label)
1279 char line[STRLEN+1];
1283 fgets2 (line,STRLEN,file);
1285 fgets2 (line,STRLEN,file);
1286 sscanf (line,"%d",&idum);
1291 static int read_edint(FILE *file,gmx_bool *bEOF)
1293 char line[STRLEN+1];
1298 eof=fgets2 (line,STRLEN,file);
1304 eof=fgets2 (line,STRLEN,file);
1310 sscanf (line,"%d",&idum);
1316 static real read_checked_edreal(FILE *file,const char *label)
1318 char line[STRLEN+1];
1322 fgets2 (line,STRLEN,file);
1324 fgets2 (line,STRLEN,file);
1325 sscanf (line,"%lf",&rdum);
1326 return (real) rdum; /* always read as double and convert to single */
1330 static void read_edx(FILE *file,int number,int *anrs,rvec *x)
1333 char line[STRLEN+1];
1337 for(i=0; i<number; i++)
1339 fgets2 (line,STRLEN,file);
1340 sscanf (line,"%d%lf%lf%lf",&anrs[i],&d[0],&d[1],&d[2]);
1341 anrs[i]--; /* we are reading FORTRAN indices */
1343 x[i][j]=d[j]; /* always read as double and convert to single */
1348 static void scan_edvec(FILE *in,int nr,rvec *vec)
1350 char line[STRLEN+1];
1355 for(i=0; (i < nr); i++)
1357 fgets2 (line,STRLEN,in);
1358 sscanf (line,"%le%le%le",&x,&y,&z);
1366 static void read_edvec(FILE *in,int nr,t_eigvec *tvec,gmx_bool bReadRefproj)
1369 double rdum,refproj_dum=0.0,refprojslope_dum=0.0;
1370 char line[STRLEN+1];
1373 tvec->neig=read_checked_edint(in,"NUMBER OF EIGENVECTORS");
1376 snew(tvec->ieig ,tvec->neig);
1377 snew(tvec->stpsz ,tvec->neig);
1378 snew(tvec->vec ,tvec->neig);
1379 snew(tvec->xproj ,tvec->neig);
1380 snew(tvec->fproj ,tvec->neig);
1381 snew(tvec->refproj,tvec->neig);
1384 snew(tvec->refproj0 ,tvec->neig);
1385 snew(tvec->refprojslope,tvec->neig);
1388 for(i=0; (i < tvec->neig); i++)
1390 fgets2 (line,STRLEN,in);
1391 if (bReadRefproj) /* ONLY when using flooding as harmonic restraint */
1393 nscan = sscanf(line,"%d%lf%lf%lf",&idum,&rdum,&refproj_dum,&refprojslope_dum);
1394 /* Zero out values which were not scanned */
1398 /* Every 4 values read */
1401 /* No value for slope, set to 0 */
1402 refprojslope_dum = 0.0;
1405 /* No values for reference projection and slope, set to 0 */
1407 refprojslope_dum = 0.0;
1410 gmx_fatal(FARGS,"Expected 2 - 4 (not %d) values for flooding vec: <nr> <spring const> <refproj> <refproj-slope>\n", nscan);
1413 tvec->refproj[i]=refproj_dum;
1414 tvec->refproj0[i]=refproj_dum;
1415 tvec->refprojslope[i]=refprojslope_dum;
1417 else /* Normal flooding */
1419 nscan = sscanf(line,"%d%lf",&idum,&rdum);
1421 gmx_fatal(FARGS,"Expected 2 values for flooding vec: <nr> <stpsz>\n");
1424 tvec->stpsz[i]=rdum;
1425 } /* end of loop over eigenvectors */
1427 for(i=0; (i < tvec->neig); i++)
1429 snew(tvec->vec[i],nr);
1430 scan_edvec(in,nr,tvec->vec[i]);
1436 /* calls read_edvec for the vector groups, only for flooding there is an extra call */
1437 static void read_edvecs(FILE *in,int nr,t_edvecs *vecs)
1439 read_edvec(in,nr,&vecs->mon ,FALSE);
1440 read_edvec(in,nr,&vecs->linfix,FALSE);
1441 read_edvec(in,nr,&vecs->linacc,FALSE);
1442 read_edvec(in,nr,&vecs->radfix,FALSE);
1443 read_edvec(in,nr,&vecs->radacc,FALSE);
1444 read_edvec(in,nr,&vecs->radcon,FALSE);
1448 /* Check if the same atom indices are used for reference and average positions */
1449 static gmx_bool check_if_same(struct gmx_edx sref, struct gmx_edx sav)
1454 /* If the number of atoms differs between the two structures,
1455 * they cannot be identical */
1456 if (sref.nr != sav.nr)
1459 /* Now that we know that both stuctures have the same number of atoms,
1460 * check if also the indices are identical */
1461 for (i=0; i < sav.nr; i++)
1463 if (sref.anrs[i] != sav.anrs[i])
1466 fprintf(stderr, "ED: Note: Reference and average structure are composed of the same atom indices.\n");
1472 static int read_edi(FILE* in, gmx_edsam_t ed,t_edpar *edi,int nr_mdatoms, int edi_nr, t_commrec *cr)
1475 const int magic=670;
1479 /* the edi file is not free format, so expect problems if the input is corrupt. */
1481 /* check the magic number */
1482 readmagic=read_edint(in,&bEOF);
1483 /* Check whether we have reached the end of the input file */
1487 if (readmagic != magic)
1489 if (readmagic==666 || readmagic==667 || readmagic==668)
1490 gmx_fatal(FARGS,"Wrong magic number: Use newest version of make_edi to produce edi file");
1491 else if (readmagic == 669)
1494 gmx_fatal(FARGS,"Wrong magic number %d in %s",readmagic,ed->edinam);
1497 /* check the number of atoms */
1498 edi->nini=read_edint(in,&bEOF);
1499 if (edi->nini != nr_mdatoms)
1500 gmx_fatal(FARGS,"Nr of atoms in %s (%d) does not match nr of md atoms (%d)",
1501 ed->edinam,edi->nini,nr_mdatoms);
1503 /* Done checking. For the rest we blindly trust the input */
1504 edi->fitmas = read_checked_edint(in,"FITMAS");
1505 edi->pcamas = read_checked_edint(in,"ANALYSIS_MAS");
1506 edi->outfrq = read_checked_edint(in,"OUTFRQ");
1507 edi->maxedsteps = read_checked_edint(in,"MAXLEN");
1508 edi->slope = read_checked_edreal(in,"SLOPECRIT");
1510 edi->presteps = read_checked_edint(in,"PRESTEPS");
1511 edi->flood.deltaF0 = read_checked_edreal(in,"DELTA_F0");
1512 edi->flood.deltaF = read_checked_edreal(in,"INIT_DELTA_F");
1513 edi->flood.tau = read_checked_edreal(in,"TAU");
1514 edi->flood.constEfl = read_checked_edreal(in,"EFL_NULL");
1515 edi->flood.alpha2 = read_checked_edreal(in,"ALPHA2");
1516 edi->flood.kT = read_checked_edreal(in,"KT");
1517 edi->flood.bHarmonic = read_checked_edint(in,"HARMONIC");
1518 if (readmagic > 669)
1519 edi->flood.bConstForce = read_checked_edint(in,"CONST_FORCE_FLOODING");
1521 edi->flood.bConstForce = FALSE;
1522 edi->flood.flood_id = edi_nr;
1523 edi->sref.nr = read_checked_edint(in,"NREF");
1525 /* allocate space for reference positions and read them */
1526 snew(edi->sref.anrs,edi->sref.nr);
1527 snew(edi->sref.x ,edi->sref.nr);
1529 snew(edi->sref.x_old,edi->sref.nr);
1530 edi->sref.sqrtm =NULL;
1531 read_edx(in,edi->sref.nr,edi->sref.anrs,edi->sref.x);
1533 /* average positions. they define which atoms will be used for ED sampling */
1534 edi->sav.nr=read_checked_edint(in,"NAV");
1535 snew(edi->sav.anrs,edi->sav.nr);
1536 snew(edi->sav.x ,edi->sav.nr);
1538 snew(edi->sav.x_old,edi->sav.nr);
1539 read_edx(in,edi->sav.nr,edi->sav.anrs,edi->sav.x);
1541 /* Check if the same atom indices are used for reference and average positions */
1542 edi->bRefEqAv = check_if_same(edi->sref, edi->sav);
1545 read_edvecs(in,edi->sav.nr,&edi->vecs);
1546 read_edvec(in,edi->sav.nr,&edi->flood.vecs,edi->flood.bHarmonic);
1548 /* target positions */
1549 edi->star.nr=read_edint(in,&bEOF);
1550 if (edi->star.nr > 0)
1552 snew(edi->star.anrs,edi->star.nr);
1553 snew(edi->star.x ,edi->star.nr);
1554 edi->star.sqrtm =NULL;
1555 read_edx(in,edi->star.nr,edi->star.anrs,edi->star.x);
1558 /* positions defining origin of expansion circle */
1559 edi->sori.nr=read_edint(in,&bEOF);
1560 if (edi->sori.nr > 0)
1562 snew(edi->sori.anrs,edi->sori.nr);
1563 snew(edi->sori.x ,edi->sori.nr);
1564 edi->sori.sqrtm =NULL;
1565 read_edx(in,edi->sori.nr,edi->sori.anrs,edi->sori.x);
1574 /* Read in the edi input file. Note that it may contain several ED data sets which were
1575 * achieved by concatenating multiple edi files. The standard case would be a single ED
1576 * data set, though. */
1577 static void read_edi_file(gmx_edsam_t ed, t_edpar *edi, int nr_mdatoms, t_commrec *cr)
1580 t_edpar *curr_edi,*last_edi;
1585 /* This routine is executed on the master only */
1587 /* Open the .edi parameter input file */
1588 in = gmx_fio_fopen(ed->edinam,"r");
1589 fprintf(stderr, "ED: Reading edi file %s\n", ed->edinam);
1591 /* Now read a sequence of ED input parameter sets from the edi file */
1594 while( read_edi(in, ed, curr_edi, nr_mdatoms, edi_nr, cr) )
1597 /* Make shure that the number of atoms in each dataset is the same as in the tpr file */
1598 if (edi->nini != nr_mdatoms)
1599 gmx_fatal(FARGS,"edi file %s (dataset #%d) was made for %d atoms, but the simulation contains %d atoms.",
1600 ed->edinam, edi_nr, edi->nini, nr_mdatoms);
1601 /* Since we arrived within this while loop we know that there is still another data set to be read in */
1602 /* We need to allocate space for the data: */
1604 /* Point the 'next_edi' entry to the next edi: */
1605 curr_edi->next_edi=edi_read;
1606 /* Keep the curr_edi pointer for the case that the next dataset is empty: */
1607 last_edi = curr_edi;
1608 /* Let's prepare to read in the next edi data set: */
1609 curr_edi = edi_read;
1612 gmx_fatal(FARGS, "No complete ED data set found in edi file %s.", ed->edinam);
1614 /* Terminate the edi dataset list with a NULL pointer: */
1615 last_edi->next_edi = NULL;
1617 fprintf(stderr, "ED: Found %d ED dataset%s.\n", edi_nr, edi_nr>1? "s" : "");
1619 /* Close the .edi file again */
1624 struct t_fit_to_ref {
1625 rvec *xcopy; /* Working copy of the positions in fit_to_reference */
1628 /* Fit the current positions to the reference positions
1629 * Do not actually do the fit, just return rotation and translation.
1630 * Note that the COM of the reference structure was already put into
1631 * the origin by init_edi. */
1632 static void fit_to_reference(rvec *xcoll, /* The positions to be fitted */
1633 rvec transvec, /* The translation vector */
1634 matrix rotmat, /* The rotation matrix */
1635 t_edpar *edi) /* Just needed for do_edfit */
1637 rvec com; /* center of mass */
1639 struct t_fit_to_ref *loc;
1642 GMX_MPE_LOG(ev_fit_to_reference_start);
1644 /* Allocate memory the first time this routine is called for each edi dataset */
1645 if (NULL == edi->buf->fit_to_ref)
1647 snew(edi->buf->fit_to_ref, 1);
1648 snew(edi->buf->fit_to_ref->xcopy, edi->sref.nr);
1650 loc = edi->buf->fit_to_ref;
1652 /* We do not touch the original positions but work on a copy. */
1653 for (i=0; i<edi->sref.nr; i++)
1654 copy_rvec(xcoll[i], loc->xcopy[i]);
1656 /* Calculate the center of mass */
1657 get_center(loc->xcopy, edi->sref.m, edi->sref.nr, com);
1659 transvec[XX] = -com[XX];
1660 transvec[YY] = -com[YY];
1661 transvec[ZZ] = -com[ZZ];
1663 /* Subtract the center of mass from the copy */
1664 translate_x(loc->xcopy, edi->sref.nr, transvec);
1666 /* Determine the rotation matrix */
1667 do_edfit(edi->sref.nr, edi->sref.x, loc->xcopy, rotmat, edi);
1669 GMX_MPE_LOG(ev_fit_to_reference_finish);
1673 static void translate_and_rotate(rvec *x, /* The positions to be translated and rotated */
1674 int nat, /* How many positions are there? */
1675 rvec transvec, /* The translation vector */
1676 matrix rotmat) /* The rotation matrix */
1679 translate_x(x, nat, transvec);
1682 rotate_x(x, nat, rotmat);
1686 /* Gets the rms deviation of the positions to the structure s */
1687 /* fit_to_structure has to be called before calling this routine! */
1688 static real rmsd_from_structure(rvec *x, /* The positions under consideration */
1689 struct gmx_edx *s) /* The structure from which the rmsd shall be computed */
1695 for (i=0; i < s->nr; i++)
1696 rmsd += distance2(s->x[i], x[i]);
1698 rmsd /= (real) s->nr;
1705 void dd_make_local_ed_indices(gmx_domdec_t *dd, struct gmx_edsam *ed)
1710 if (ed->eEDtype != eEDnone)
1712 /* Loop over ED datasets (usually there is just one dataset, though) */
1716 /* Local atoms of the reference structure (for fitting), need only be assembled
1717 * if their indices differ from the average ones */
1719 dd_make_local_group_indices(dd->ga2la, edi->sref.nr, edi->sref.anrs,
1720 &edi->sref.nr_loc, &edi->sref.anrs_loc, &edi->sref.nalloc_loc, edi->sref.c_ind);
1722 /* Local atoms of the average structure (on these ED will be performed) */
1723 dd_make_local_group_indices(dd->ga2la, edi->sav.nr, edi->sav.anrs,
1724 &edi->sav.nr_loc, &edi->sav.anrs_loc, &edi->sav.nalloc_loc, edi->sav.c_ind);
1726 /* Indicate that the ED shift vectors for this structure need to be updated
1727 * at the next call to communicate_group_positions, since obviously we are in a NS step */
1728 edi->buf->do_edsam->bUpdateShifts = TRUE;
1730 /* Set the pointer to the next ED dataset (if any) */
1737 static inline void ed_unshift_single_coord(matrix box, const rvec x, const ivec is, rvec xu)
1742 GMX_MPE_LOG(ev_unshift_start);
1750 xu[XX] = x[XX]-tx*box[XX][XX]-ty*box[YY][XX]-tz*box[ZZ][XX];
1751 xu[YY] = x[YY]-ty*box[YY][YY]-tz*box[ZZ][YY];
1752 xu[ZZ] = x[ZZ]-tz*box[ZZ][ZZ];
1755 xu[XX] = x[XX]-tx*box[XX][XX];
1756 xu[YY] = x[YY]-ty*box[YY][YY];
1757 xu[ZZ] = x[ZZ]-tz*box[ZZ][ZZ];
1760 GMX_MPE_LOG(ev_unshift_finish);
1764 static void do_linfix(rvec *xcoll, t_edpar *edi, int step, t_commrec *cr)
1771 /* loop over linfix vectors */
1772 for (i=0; i<edi->vecs.linfix.neig; i++)
1774 /* calculate the projection */
1775 proj = projectx(edi, xcoll, edi->vecs.linfix.vec[i]);
1777 /* calculate the correction */
1778 add = edi->vecs.linfix.refproj[i] + step*edi->vecs.linfix.stpsz[i] - proj;
1780 /* apply the correction */
1781 add /= edi->sav.sqrtm[i];
1782 for (j=0; j<edi->sav.nr; j++)
1784 svmul(add, edi->vecs.linfix.vec[i][j], vec_dum);
1785 rvec_inc(xcoll[j], vec_dum);
1791 static void do_linacc(rvec *xcoll, t_edpar *edi, t_commrec *cr)
1798 /* loop over linacc vectors */
1799 for (i=0; i<edi->vecs.linacc.neig; i++)
1801 /* calculate the projection */
1802 proj=projectx(edi, xcoll, edi->vecs.linacc.vec[i]);
1804 /* calculate the correction */
1806 if (edi->vecs.linacc.stpsz[i] > 0.0)
1808 if ((proj-edi->vecs.linacc.refproj[i]) < 0.0)
1809 add = edi->vecs.linacc.refproj[i] - proj;
1811 if (edi->vecs.linacc.stpsz[i] < 0.0)
1813 if ((proj-edi->vecs.linacc.refproj[i]) > 0.0)
1814 add = edi->vecs.linacc.refproj[i] - proj;
1817 /* apply the correction */
1818 add /= edi->sav.sqrtm[i];
1819 for (j=0; j<edi->sav.nr; j++)
1821 svmul(add, edi->vecs.linacc.vec[i][j], vec_dum);
1822 rvec_inc(xcoll[j], vec_dum);
1825 /* new positions will act as reference */
1826 edi->vecs.linacc.refproj[i] = proj + add;
1831 static void do_radfix(rvec *xcoll, t_edpar *edi, int step, t_commrec *cr)
1834 real *proj, rad=0.0, ratio;
1838 if (edi->vecs.radfix.neig == 0)
1841 snew(proj, edi->vecs.radfix.neig);
1843 /* loop over radfix vectors */
1844 for (i=0; i<edi->vecs.radfix.neig; i++)
1846 /* calculate the projections, radius */
1847 proj[i] = projectx(edi, xcoll, edi->vecs.radfix.vec[i]);
1848 rad += pow(proj[i] - edi->vecs.radfix.refproj[i], 2);
1852 ratio = (edi->vecs.radfix.stpsz[0]+edi->vecs.radfix.radius)/rad - 1.0;
1853 edi->vecs.radfix.radius += edi->vecs.radfix.stpsz[0];
1855 /* loop over radfix vectors */
1856 for (i=0; i<edi->vecs.radfix.neig; i++)
1858 proj[i] -= edi->vecs.radfix.refproj[i];
1860 /* apply the correction */
1861 proj[i] /= edi->sav.sqrtm[i];
1863 for (j=0; j<edi->sav.nr; j++) {
1864 svmul(proj[i], edi->vecs.radfix.vec[i][j], vec_dum);
1865 rvec_inc(xcoll[j], vec_dum);
1873 static void do_radacc(rvec *xcoll, t_edpar *edi, t_commrec *cr)
1876 real *proj, rad=0.0, ratio=0.0;
1880 if (edi->vecs.radacc.neig == 0)
1883 snew(proj,edi->vecs.radacc.neig);
1885 /* loop over radacc vectors */
1886 for (i=0; i<edi->vecs.radacc.neig; i++)
1888 /* calculate the projections, radius */
1889 proj[i] = projectx(edi, xcoll, edi->vecs.radacc.vec[i]);
1890 rad += pow(proj[i] - edi->vecs.radacc.refproj[i], 2);
1894 /* only correct when radius decreased */
1895 if (rad < edi->vecs.radacc.radius)
1897 ratio = edi->vecs.radacc.radius/rad - 1.0;
1898 rad = edi->vecs.radacc.radius;
1901 edi->vecs.radacc.radius = rad;
1903 /* loop over radacc vectors */
1904 for (i=0; i<edi->vecs.radacc.neig; i++)
1906 proj[i] -= edi->vecs.radacc.refproj[i];
1908 /* apply the correction */
1909 proj[i] /= edi->sav.sqrtm[i];
1911 for (j=0; j<edi->sav.nr; j++)
1913 svmul(proj[i], edi->vecs.radacc.vec[i][j], vec_dum);
1914 rvec_inc(xcoll[j], vec_dum);
1921 struct t_do_radcon {
1925 static void do_radcon(rvec *xcoll, t_edpar *edi, t_commrec *cr)
1928 real rad=0.0, ratio=0.0;
1929 struct t_do_radcon *loc;
1934 if(edi->buf->do_radcon != NULL)
1937 loc = edi->buf->do_radcon;
1942 snew(edi->buf->do_radcon, 1);
1944 loc = edi->buf->do_radcon;
1946 if (edi->vecs.radcon.neig == 0)
1950 snew(loc->proj, edi->vecs.radcon.neig);
1952 /* loop over radcon vectors */
1953 for (i=0; i<edi->vecs.radcon.neig; i++)
1955 /* calculate the projections, radius */
1956 loc->proj[i] = projectx(edi, xcoll, edi->vecs.radcon.vec[i]);
1957 rad += pow(loc->proj[i] - edi->vecs.radcon.refproj[i], 2);
1960 /* only correct when radius increased */
1961 if (rad > edi->vecs.radcon.radius)
1963 ratio = edi->vecs.radcon.radius/rad - 1.0;
1965 /* loop over radcon vectors */
1966 for (i=0; i<edi->vecs.radcon.neig; i++)
1968 /* apply the correction */
1969 loc->proj[i] -= edi->vecs.radcon.refproj[i];
1970 loc->proj[i] /= edi->sav.sqrtm[i];
1971 loc->proj[i] *= ratio;
1973 for (j=0; j<edi->sav.nr; j++)
1975 svmul(loc->proj[i], edi->vecs.radcon.vec[i][j], vec_dum);
1976 rvec_inc(xcoll[j], vec_dum);
1981 edi->vecs.radcon.radius = rad;
1983 if (rad != edi->vecs.radcon.radius)
1986 for (i=0; i<edi->vecs.radcon.neig; i++)
1988 /* calculate the projections, radius */
1989 loc->proj[i] = projectx(edi, xcoll, edi->vecs.radcon.vec[i]);
1990 rad += pow(loc->proj[i] - edi->vecs.radcon.refproj[i], 2);
1997 static void ed_apply_constraints(rvec *xcoll, t_edpar *edi, gmx_large_int_t step, t_commrec *cr)
2002 GMX_MPE_LOG(ev_ed_apply_cons_start);
2004 /* subtract the average positions */
2005 for (i=0; i<edi->sav.nr; i++)
2006 rvec_dec(xcoll[i], edi->sav.x[i]);
2008 /* apply the constraints */
2010 do_linfix(xcoll, edi, step, cr);
2011 do_linacc(xcoll, edi, cr);
2013 do_radfix(xcoll, edi, step, cr);
2014 do_radacc(xcoll, edi, cr);
2015 do_radcon(xcoll, edi, cr);
2017 /* add back the average positions */
2018 for (i=0; i<edi->sav.nr; i++)
2019 rvec_inc(xcoll[i], edi->sav.x[i]);
2021 GMX_MPE_LOG(ev_ed_apply_cons_finish);
2025 /* Write out the projections onto the eigenvectors */
2026 static void write_edo(int nr_edi, t_edpar *edi, gmx_edsam_t ed, gmx_large_int_t step,real rmsd)
2032 if (edi->bNeedDoEdsam)
2035 fprintf(ed->edo, "Initial projections:\n");
2038 fprintf(ed->edo,"Step %s, ED #%d ", gmx_step_str(step, buf), nr_edi);
2039 fprintf(ed->edo," RMSD %f nm\n",rmsd);
2042 if (edi->vecs.mon.neig)
2044 fprintf(ed->edo," Monitor eigenvectors");
2045 for (i=0; i<edi->vecs.mon.neig; i++)
2046 fprintf(ed->edo," %d: %12.5e ",edi->vecs.mon.ieig[i],edi->vecs.mon.xproj[i]);
2047 fprintf(ed->edo,"\n");
2049 if (edi->vecs.linfix.neig)
2051 fprintf(ed->edo," Linfix eigenvectors");
2052 for (i=0; i<edi->vecs.linfix.neig; i++)
2053 fprintf(ed->edo," %d: %12.5e ",edi->vecs.linfix.ieig[i],edi->vecs.linfix.xproj[i]);
2054 fprintf(ed->edo,"\n");
2056 if (edi->vecs.linacc.neig)
2058 fprintf(ed->edo," Linacc eigenvectors");
2059 for (i=0; i<edi->vecs.linacc.neig; i++)
2060 fprintf(ed->edo," %d: %12.5e ",edi->vecs.linacc.ieig[i],edi->vecs.linacc.xproj[i]);
2061 fprintf(ed->edo,"\n");
2063 if (edi->vecs.radfix.neig)
2065 fprintf(ed->edo," Radfix eigenvectors");
2066 for (i=0; i<edi->vecs.radfix.neig; i++)
2067 fprintf(ed->edo," %d: %12.5e ",edi->vecs.radfix.ieig[i],edi->vecs.radfix.xproj[i]);
2068 fprintf(ed->edo,"\n");
2069 fprintf(ed->edo," fixed increment radius = %f\n", calc_radius(&edi->vecs.radfix));
2071 if (edi->vecs.radacc.neig)
2073 fprintf(ed->edo," Radacc eigenvectors");
2074 for (i=0; i<edi->vecs.radacc.neig; i++)
2075 fprintf(ed->edo," %d: %12.5e ",edi->vecs.radacc.ieig[i],edi->vecs.radacc.xproj[i]);
2076 fprintf(ed->edo,"\n");
2077 fprintf(ed->edo," acceptance radius = %f\n", calc_radius(&edi->vecs.radacc));
2079 if (edi->vecs.radcon.neig)
2081 fprintf(ed->edo," Radcon eigenvectors");
2082 for (i=0; i<edi->vecs.radcon.neig; i++)
2083 fprintf(ed->edo," %d: %12.5e ",edi->vecs.radcon.ieig[i],edi->vecs.radcon.xproj[i]);
2084 fprintf(ed->edo,"\n");
2085 fprintf(ed->edo," contracting radius = %f\n", calc_radius(&edi->vecs.radcon));
2090 /* Returns if any constraints are switched on */
2091 static int ed_constraints(gmx_bool edtype, t_edpar *edi)
2093 if (edtype == eEDedsam || edtype == eEDflood)
2095 return (edi->vecs.linfix.neig || edi->vecs.linacc.neig ||
2096 edi->vecs.radfix.neig || edi->vecs.radacc.neig ||
2097 edi->vecs.radcon.neig);
2103 void init_edsam(gmx_mtop_t *mtop, /* global topology */
2104 t_inputrec *ir, /* input record */
2105 t_commrec *cr, /* communication record */
2106 gmx_edsam_t ed, /* contains all ED data */
2107 rvec x[], /* positions of the whole MD system */
2108 matrix box) /* the box */
2110 t_edpar *edi = NULL; /* points to a single edi data set */
2111 int numedis=0; /* keep track of the number of ED data sets in edi file */
2113 rvec *x_pbc = NULL; /* positions of the whole MD system with pbc removed */
2114 rvec *xfit = NULL; /* the positions which will be fitted to the reference structure */
2115 rvec *xstart = NULL; /* the positions which are subject to ED sampling */
2116 rvec fit_transvec; /* translation ... */
2117 matrix fit_rotmat; /* ... and rotation from fit to reference structure */
2120 if (!DOMAINDECOMP(cr) && PAR(cr) && MASTER(cr))
2121 gmx_fatal(FARGS, "Please switch on domain decomposition to use essential dynamics in parallel.");
2123 GMX_MPE_LOG(ev_edsam_start);
2126 fprintf(stderr, "ED: Initializing essential dynamics constraints.\n");
2128 /* Needed for initializing radacc radius in do_edsam */
2131 /* The input file is read by the master and the edi structures are
2132 * initialized here. Input is stored in ed->edpar. Then the edi
2133 * structures are transferred to the other nodes */
2137 /* Read the whole edi file at once: */
2138 read_edi_file(ed,ed->edpar,mtop->natoms,cr);
2140 /* Initialization for every ED/flooding dataset. Flooding uses one edi dataset per
2141 * flooding vector, Essential dynamics can be applied to more than one structure
2142 * as well, but will be done in the order given in the edi file, so
2143 * expect different results for different order of edi file concatenation! */
2147 init_edi(mtop,ir,cr,ed,edi);
2149 /* Init flooding parameters if needed */
2150 init_flood(edi,ed,ir->delta_t,cr);
2157 /* The master does the work here. The other nodes get the positions
2158 * not before dd_partition_system which is called after init_edsam */
2161 /* Remove pbc, make molecule whole.
2162 * When ir->bContinuation=TRUE this has already been done, but ok.
2164 snew(x_pbc,mtop->natoms);
2165 m_rveccopy(mtop->natoms,x,x_pbc);
2166 do_pbc_first_mtop(NULL,ir->ePBC,box,mtop,x_pbc);
2168 /* Reset pointer to first ED data set which contains the actual ED data */
2171 /* Loop over all ED/flooding data sets (usually only one, though) */
2172 for (nr_edi = 1; nr_edi <= numedis; nr_edi++)
2174 /* We use srenew to allocate memory since the size of the buffers
2175 * is likely to change with every ED dataset */
2176 srenew(xfit , edi->sref.nr );
2177 srenew(xstart, edi->sav.nr );
2179 /* Extract the positions of the atoms to which will be fitted */
2180 for (i=0; i < edi->sref.nr; i++)
2182 copy_rvec(x_pbc[edi->sref.anrs[i]], xfit[i]);
2184 /* Save the sref positions such that in the next time step the molecule can
2185 * be made whole again (in the parallel case) */
2187 copy_rvec(xfit[i], edi->sref.x_old[i]);
2190 /* Extract the positions of the atoms subject to ED sampling */
2191 for (i=0; i < edi->sav.nr; i++)
2193 copy_rvec(x_pbc[edi->sav.anrs[i]], xstart[i]);
2195 /* Save the sav positions such that in the next time step the molecule can
2196 * be made whole again (in the parallel case) */
2198 copy_rvec(xstart[i], edi->sav.x_old[i]);
2201 /* Make the fit to the REFERENCE structure, get translation and rotation */
2202 fit_to_reference(xfit, fit_transvec, fit_rotmat, edi);
2204 /* Output how well we fit to the reference at the start */
2205 translate_and_rotate(xfit, edi->sref.nr, fit_transvec, fit_rotmat);
2206 fprintf(stderr, "ED: Initial RMSD from reference after fit = %f nm (dataset #%d)\n",
2207 rmsd_from_structure(xfit, &edi->sref), nr_edi);
2209 /* Now apply the translation and rotation to the atoms on which ED sampling will be performed */
2210 translate_and_rotate(xstart, edi->sav.nr, fit_transvec, fit_rotmat);
2212 /* calculate initial projections */
2213 project(xstart, edi);
2215 /* process target structure, if required */
2216 if (edi->star.nr > 0)
2218 fprintf(stderr, "ED: Fitting target structure to reference structure\n");
2219 /* get translation & rotation for fit of target structure to reference structure */
2220 fit_to_reference(edi->star.x, fit_transvec, fit_rotmat, edi);
2222 translate_and_rotate(edi->star.x, edi->sav.nr, fit_transvec, fit_rotmat);
2223 rad_project(edi, edi->star.x, &edi->vecs.radcon, cr);
2225 rad_project(edi, xstart, &edi->vecs.radcon, cr);
2227 /* process structure that will serve as origin of expansion circle */
2228 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2229 fprintf(stderr, "ED: Setting center of flooding potential (0 = average structure)\n");
2230 if (edi->sori.nr > 0)
2232 fprintf(stderr, "ED: Fitting origin structure to reference structure\n");
2233 /* fit this structure to reference structure */
2234 fit_to_reference(edi->sori.x, fit_transvec, fit_rotmat, edi);
2236 translate_and_rotate(edi->sori.x, edi->sav.nr, fit_transvec, fit_rotmat);
2237 rad_project(edi, edi->sori.x, &edi->vecs.radacc, cr);
2238 rad_project(edi, edi->sori.x, &edi->vecs.radfix, cr);
2239 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2241 fprintf(stderr, "ED: The ORIGIN structure will define the flooding potential center.\n");
2242 /* Set center of flooding potential to the ORIGIN structure */
2243 rad_project(edi, edi->sori.x, &edi->flood.vecs, cr);
2246 else /* No origin structure given */
2248 rad_project(edi, xstart, &edi->vecs.radacc, cr);
2249 rad_project(edi, xstart, &edi->vecs.radfix, cr);
2250 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2252 if (edi->flood.bHarmonic)
2254 fprintf(stderr, "ED: A (possibly changing) ref. projection will define the flooding potential center.\n");
2255 for (i=0; i<edi->flood.vecs.neig; i++)
2256 edi->flood.vecs.refproj[i] = edi->flood.vecs.refproj0[i];
2260 fprintf(stderr, "ED: The AVERAGE structure will define the flooding potential center.\n");
2261 /* Set center of flooding potential to the center of the covariance matrix,
2262 * i.e. the average structure, i.e. zero in the projected system */
2263 for (i=0; i<edi->flood.vecs.neig; i++)
2264 edi->flood.vecs.refproj[i] = 0.0;
2268 /* For convenience, output the center of the flooding potential for the eigenvectors */
2269 if ( (eEDflood == ed->eEDtype) && (FALSE == edi->flood.bConstForce) )
2271 for (i=0; i<edi->flood.vecs.neig; i++)
2273 fprintf(stdout, "ED: EV %d flooding potential center: %11.4e", i, edi->flood.vecs.refproj[i]);
2274 if (edi->flood.bHarmonic)
2275 fprintf(stdout, " (adding %11.4e/timestep)", edi->flood.vecs.refprojslope[i]);
2276 fprintf(stdout, "\n");
2280 /* set starting projections for linsam */
2281 rad_project(edi, xstart, &edi->vecs.linacc, cr);
2282 rad_project(edi, xstart, &edi->vecs.linfix, cr);
2284 /* Output to file, set the step to -1 so that write_edo knows it was called from init_edsam */
2285 if (ed->edo && !(ed->bStartFromCpt))
2286 write_edo(nr_edi, edi, ed, -1, 0);
2288 /* Prepare for the next edi data set: */
2291 /* Cleaning up on the master node: */
2296 } /* end of MASTER only section */
2300 /* First let everybody know how many ED data sets to expect */
2301 gmx_bcast(sizeof(numedis), &numedis, cr);
2302 /* Broadcast the essential dynamics / flooding data to all nodes */
2303 broadcast_ed_data(cr, ed, numedis);
2307 /* In the single-CPU case, point the local atom numbers pointers to the global
2308 * one, so that we can use the same notation in serial and parallel case: */
2310 /* Loop over all ED data sets (usually only one, though) */
2312 for (nr_edi = 1; nr_edi <= numedis; nr_edi++)
2314 edi->sref.anrs_loc = edi->sref.anrs;
2315 edi->sav.anrs_loc = edi->sav.anrs;
2316 edi->star.anrs_loc = edi->star.anrs;
2317 edi->sori.anrs_loc = edi->sori.anrs;
2318 /* For the same reason as above, make a dummy c_ind array: */
2319 snew(edi->sav.c_ind, edi->sav.nr);
2320 /* Initialize the array */
2321 for (i=0; i<edi->sav.nr; i++)
2322 edi->sav.c_ind[i] = i;
2323 /* In the general case we will need a different-sized array for the reference indices: */
2326 snew(edi->sref.c_ind, edi->sref.nr);
2327 for (i=0; i<edi->sref.nr; i++)
2328 edi->sref.c_ind[i] = i;
2330 /* Point to the very same array in case of other structures: */
2331 edi->star.c_ind = edi->sav.c_ind;
2332 edi->sori.c_ind = edi->sav.c_ind;
2333 /* In the serial case, the local number of atoms is the global one: */
2334 edi->sref.nr_loc = edi->sref.nr;
2335 edi->sav.nr_loc = edi->sav.nr;
2336 edi->star.nr_loc = edi->star.nr;
2337 edi->sori.nr_loc = edi->sori.nr;
2339 /* An on we go to the next edi dataset */
2344 /* Allocate space for ED buffer variables */
2345 /* Again, loop over ED data sets */
2347 for (nr_edi = 1; nr_edi <= numedis; nr_edi++)
2349 /* Allocate space for ED buffer */
2351 snew(edi->buf->do_edsam, 1);
2353 /* Space for collective ED buffer variables */
2355 /* Collective positions of atoms with the average indices */
2356 snew(edi->buf->do_edsam->xcoll , edi->sav.nr);
2357 snew(edi->buf->do_edsam->shifts_xcoll , edi->sav.nr); /* buffer for xcoll shifts */
2358 snew(edi->buf->do_edsam->extra_shifts_xcoll , edi->sav.nr);
2359 /* Collective positions of atoms with the reference indices */
2362 snew(edi->buf->do_edsam->xc_ref , edi->sref.nr);
2363 snew(edi->buf->do_edsam->shifts_xc_ref , edi->sref.nr); /* To store the shifts in */
2364 snew(edi->buf->do_edsam->extra_shifts_xc_ref, edi->sref.nr);
2367 /* Get memory for flooding forces */
2368 snew(edi->flood.forces_cartesian , edi->sav.nr);
2371 /* Dump it all into one file per process */
2372 dump_edi(edi, cr, nr_edi);
2375 /* An on we go to the next edi dataset */
2379 /* Flush the edo file so that the user can check some things
2380 * when the simulation has started */
2384 GMX_MPE_LOG(ev_edsam_finish);
2388 void do_edsam(t_inputrec *ir,
2389 gmx_large_int_t step,
2392 rvec xs[], /* The local current positions on this processor */
2393 rvec v[], /* The velocities */
2397 int i,edinr,iupdate=500;
2398 matrix rotmat; /* rotation matrix */
2399 rvec transvec; /* translation vector */
2400 rvec dv,dx,x_unsh; /* tmp vectors for velocity, distance, unshifted x coordinate */
2401 real dt_1; /* 1/dt */
2402 struct t_do_edsam *buf;
2404 real rmsdev=-1; /* RMSD from reference structure prior to applying the constraints */
2405 gmx_bool bSuppress=FALSE; /* Write .edo file on master? */
2408 /* Check if ED sampling has to be performed */
2409 if ( ed->eEDtype==eEDnone )
2412 /* Suppress output on first call of do_edsam if
2413 * two-step sd2 integrator is used */
2414 if ( (ir->eI==eiSD2) && (v != NULL) )
2417 dt_1 = 1.0/ir->delta_t;
2419 /* Loop over all ED datasets (usually one) */
2425 if (edi->bNeedDoEdsam)
2428 buf=edi->buf->do_edsam;
2431 /* initialise radacc radius for slope criterion */
2432 buf->oldrad=calc_radius(&edi->vecs.radacc);
2434 /* Copy the positions into buf->xc* arrays and after ED
2435 * feed back corrections to the official positions */
2437 /* Broadcast the ED positions such that every node has all of them
2438 * Every node contributes its local positions xs and stores it in
2439 * the collective buf->xcoll array. Note that for edinr > 1
2440 * xs could already have been modified by an earlier ED */
2442 communicate_group_positions(cr, buf->xcoll, buf->shifts_xcoll, buf->extra_shifts_xcoll, buf->bUpdateShifts, xs,
2443 edi->sav.nr, edi->sav.nr_loc, edi->sav.anrs_loc, edi->sav.c_ind, edi->sav.x_old, box);
2446 dump_xcoll(edi, buf, cr, step);
2448 /* Only assembly reference positions if their indices differ from the average ones */
2450 communicate_group_positions(cr, buf->xc_ref, buf->shifts_xc_ref, buf->extra_shifts_xc_ref, buf->bUpdateShifts, xs,
2451 edi->sref.nr, edi->sref.nr_loc, edi->sref.anrs_loc, edi->sref.c_ind, edi->sref.x_old, box);
2453 /* If bUpdateShifts was TRUE then the shifts have just been updated in get_positions.
2454 * We do not need to uptdate the shifts until the next NS step */
2455 buf->bUpdateShifts = FALSE;
2457 /* Now all nodes have all of the ED positions in edi->sav->xcoll,
2458 * as well as the indices in edi->sav.anrs */
2460 /* Fit the reference indices to the reference structure */
2462 fit_to_reference(buf->xcoll , transvec, rotmat, edi);
2464 fit_to_reference(buf->xc_ref, transvec, rotmat, edi);
2466 /* Now apply the translation and rotation to the ED structure */
2467 translate_and_rotate(buf->xcoll, edi->sav.nr, transvec, rotmat);
2469 /* Find out how well we fit to the reference (just for output steps) */
2470 if (do_per_step(step,edi->outfrq) && MASTER(cr))
2474 /* Indices of reference and average structures are identical,
2475 * thus we can calculate the rmsd to SREF using xcoll */
2476 rmsdev = rmsd_from_structure(buf->xcoll,&edi->sref);
2480 /* We have to translate & rotate the reference atoms first */
2481 translate_and_rotate(buf->xc_ref, edi->sref.nr, transvec, rotmat);
2482 rmsdev = rmsd_from_structure(buf->xc_ref,&edi->sref);
2486 /* update radsam references, when required */
2487 if (do_per_step(step,edi->maxedsteps) && step >= edi->presteps)
2489 project(buf->xcoll, edi);
2490 rad_project(edi, buf->xcoll, &edi->vecs.radacc, cr);
2491 rad_project(edi, buf->xcoll, &edi->vecs.radfix, cr);
2495 /* update radacc references, when required */
2496 if (do_per_step(step,iupdate) && step >= edi->presteps)
2498 edi->vecs.radacc.radius = calc_radius(&edi->vecs.radacc);
2499 if (edi->vecs.radacc.radius - buf->oldrad < edi->slope)
2501 project(buf->xcoll, edi);
2502 rad_project(edi, buf->xcoll, &edi->vecs.radacc, cr);
2505 buf->oldrad = edi->vecs.radacc.radius;
2508 /* apply the constraints */
2509 if (step >= edi->presteps && ed_constraints(ed->eEDtype, edi))
2511 /* ED constraints should be applied already in the first MD step
2512 * (which is step 0), therefore we pass step+1 to the routine */
2513 ed_apply_constraints(buf->xcoll, edi, step+1 - ir->init_step, cr);
2516 /* write to edo, when required */
2517 if (do_per_step(step,edi->outfrq))
2519 project(buf->xcoll, edi);
2520 if (MASTER(cr) && !bSuppress)
2521 write_edo(edinr, edi, ed, step, rmsdev);
2524 /* Copy back the positions unless monitoring only */
2525 if (ed_constraints(ed->eEDtype, edi))
2527 /* remove fitting */
2528 rmfit(edi->sav.nr, buf->xcoll, transvec, rotmat);
2530 /* Copy the ED corrected positions into the coordinate array */
2531 /* Each node copies its local part. In the serial case, nat_loc is the
2532 * total number of ED atoms */
2533 for (i=0; i<edi->sav.nr_loc; i++)
2535 /* Unshift local ED coordinate and store in x_unsh */
2536 ed_unshift_single_coord(box, buf->xcoll[edi->sav.c_ind[i]],
2537 buf->shifts_xcoll[edi->sav.c_ind[i]], x_unsh);
2539 /* dx is the ED correction to the positions: */
2540 rvec_sub(x_unsh, xs[edi->sav.anrs_loc[i]], dx);
2544 /* dv is the ED correction to the velocity: */
2545 svmul(dt_1, dx, dv);
2546 /* apply the velocity correction: */
2547 rvec_inc(v[edi->sav.anrs_loc[i]], dv);
2549 /* Finally apply the position correction due to ED: */
2550 copy_rvec(x_unsh, xs[edi->sav.anrs_loc[i]]);
2553 } /* END of if (edi->bNeedDoEdsam) */
2555 /* Prepare for the next ED dataset */
2556 edi = edi->next_edi;
2558 } /* END of loop over ED datasets */
2562 GMX_MPE_LOG(ev_edsam_finish);