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35 /* The make_edi program was generously contributed by Oliver Lange, based
36 * on the code from g_anaeig. You can reach him as olange@gwdg.de. He
37 * probably also holds copyright to the following code.
48 #include "gromacs/commandline/pargs.h"
50 #include "gromacs/utility/smalloc.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/math/vec.h"
55 #include "gromacs/utility/futil.h"
56 #include "gromacs/fileio/pdbio.h"
57 #include "gromacs/fileio/confio.h"
58 #include "gromacs/fileio/tpxio.h"
60 #include "gromacs/fileio/xvgr.h"
64 #include "gromacs/utility/cstringutil.h"
70 gmx_bool bConstForce; /* Do constant force flooding instead of
71 evaluating a flooding potential */
80 /* This type is for the average, reference, target, and origin structure */
83 int nr; /* number of atoms this structure contains */
84 int *anrs; /* atom index numbers */
85 rvec *x; /* positions */
86 real *sqrtm; /* sqrt of the masses used for mass-
87 * weighting of analysis */
93 int nini; /* total Nr of atoms */
94 gmx_bool fitmas; /* true if trans fit with cm */
95 gmx_bool pcamas; /* true if mass-weighted PCA */
96 int presteps; /* number of steps to run without any
97 * perturbations ... just monitoring */
98 int outfrq; /* freq (in steps) of writing to edo */
99 int maxedsteps; /* max nr of steps per cycle */
100 struct edix sref; /* reference positions, to these fitting
102 struct edix sav; /* average positions */
103 struct edix star; /* target positions */
104 struct edix sori; /* origin positions */
105 real slope; /* minimal slope in acceptance radexp */
106 int ned; /* Nr of atoms in essdyn buffer */
107 t_edflood flood; /* parameters especially for flooding */
112 void make_t_edx(struct edix *edx, int natoms, rvec *pos, atom_id index[])
119 void write_t_edx(FILE *fp, struct edix edx, const char *comment)
121 /*here we copy only the pointers into the t_edx struct
122 no data is copied and edx.box is ignored */
124 fprintf(fp, "#%s \n %d \n", comment, edx.nr);
125 for (i = 0; i < edx.nr; i++)
127 fprintf(fp, "%d %f %f %f\n", (edx.anrs)[i]+1, (edx.x)[i][XX], (edx.x)[i][YY], (edx.x)[i][ZZ]);
131 int sscan_list(int *list[], const char *str, const char *listname)
133 /*this routine scans a string of the form 1,3-6,9 and returns the
134 selected numbers (in this case 1 3 4 5 6 9) in NULL-terminated array of integers.
135 memory for this list will be allocated in this routine -- sscan_list expects *list to
138 listname is a string used in the errormessage*/
143 char *pos, *startpos, *step;
146 /*enums to define the different lexical stati */
148 sBefore, sNumber, sMinus, sRange, sZero, sSmaller, sError, sSteppedRange
151 int status = sBefore; /*status of the deterministic automat to scan str */
155 char *start = NULL; /*holds the string of the number behind a ','*/
156 char *end = NULL; /*holds the string of the number behind a '-' */
158 int nvecs = 0; /* counts the number of vectors in the list*/
170 while ((c = *pos) != 0)
174 /* expect a number */
175 case sBefore: if (isdigit(c))
186 /* have read a number, expect ',' or '-' */
187 case sNumber: if (c == ',')
190 srenew(*list, nvecs+1);
191 (*list)[nvecs++] = number = strtol(start, NULL, 10);
201 status = sMinus; break;
212 /* have read a '-' -> expect a number */
217 status = sRange; break;
229 status = sError; break;
243 /* have read the number after a minus, expect ',' or ':' */
248 end_number = strtol(end, NULL, 10);
249 number = strtol(start, NULL, 10);
253 status = sZero; break;
255 if (end_number <= number)
257 status = sSmaller; break;
259 srenew(*list, nvecs+end_number-number+1);
262 istep = strtol(step, NULL, 10);
269 for (i = number; i <= end_number; i += istep)
271 (*list)[nvecs++] = i;
277 status = sSteppedRange;
289 /* format error occured */
291 gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %d with char %c", listname, pos-startpos, *(pos-1));
293 /* logical error occured */
295 gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %d: eigenvector 0 is not valid", listname, pos-startpos);
298 gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %d: second index %d is not bigger than %d", listname, pos-startpos, end_number, number);
301 ++pos; /* read next character */
302 } /*scanner has finished */
304 /* append zero to list of eigenvectors */
305 srenew(*list, nvecs+1);
311 void write_eigvec(FILE* fp, int natoms, int eig_list[], rvec** eigvecs, int nvec, const char *grouptitle, real steps[])
313 /* eig_list is a zero-terminated list of indices into the eigvecs array.
314 eigvecs are coordinates of eigenvectors
315 grouptitle to write in the comment line
316 steps -- array with stepsizes for evLINFIX, evLINACC and evRADACC
319 int n = 0, i; rvec x;
321 while (eig_list[n++])
323 ; /*count selected eigenvecs*/
326 fprintf(fp, "# NUMBER OF EIGENVECTORS + %s\n %d\n", grouptitle, n-1);
328 /* write list of eigenvector indicess */
329 for (n = 0; eig_list[n]; n++)
333 fprintf(fp, "%8d %g\n", eig_list[n], steps[n]);
337 fprintf(fp, "%8d %g\n", eig_list[n], 1.0);
342 /* dump coordinates of the selected eigenvectors */
346 for (i = 0; i < natoms; i++)
348 if (eig_list[n] > nvec)
350 gmx_fatal(FARGS, "Selected eigenvector %d is higher than maximum number %d of available eigenvectors", eig_list[n], nvec);
352 copy_rvec(eigvecs[eig_list[n]-1][i], x);
354 fprintf(fp, "%8.5f %8.5f %8.5f\n", x[XX], x[YY], x[ZZ]);
361 /*enum referring to the different lists of eigenvectors*/
363 evLINFIX, evLINACC, evFLOOD, evRADFIX, evRADACC, evRADCON, evMON, evNr
369 void write_the_whole_thing(FILE* fp, t_edipar *edpars, rvec** eigvecs,
370 int nvec, int *eig_listen[], real* evStepList[])
375 fprintf(fp, "#MAGIC\n %d \n#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n",
376 MAGIC, edpars->nini, edpars->fitmas, edpars->pcamas);
377 fprintf(fp, "#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n",
378 edpars->outfrq, edpars->maxedsteps, edpars->slope);
379 fprintf(fp, "#PRESTEPS\n %d\n#DELTA_F0\n %f\n#INIT_DELTA_F\n %f\n#TAU\n %f\n#EFL_NULL\n %f\n#ALPHA2\n %f\n#KT\n %f\n#HARMONIC\n %d\n#CONST_FORCE_FLOODING\n %d\n",
380 edpars->presteps, edpars->flood.deltaF0, edpars->flood.deltaF, edpars->flood.tau, edpars->flood.constEfl,
381 edpars->flood.alpha2, edpars->flood.kT, edpars->flood.bHarmonic, edpars->flood.bConstForce);
383 /* Average and reference positions */
384 write_t_edx(fp, edpars->sref, "NREF, XREF");
385 write_t_edx(fp, edpars->sav, "NAV, XAV");
389 write_eigvec(fp, edpars->ned, eig_listen[evMON], eigvecs, nvec, "COMPONENTS GROUP 1", NULL);
390 write_eigvec(fp, edpars->ned, eig_listen[evLINFIX], eigvecs, nvec, "COMPONENTS GROUP 2", evStepList[evLINFIX]);
391 write_eigvec(fp, edpars->ned, eig_listen[evLINACC], eigvecs, nvec, "COMPONENTS GROUP 3", evStepList[evLINACC]);
392 write_eigvec(fp, edpars->ned, eig_listen[evRADFIX], eigvecs, nvec, "COMPONENTS GROUP 4", evStepList[evRADFIX]);
393 write_eigvec(fp, edpars->ned, eig_listen[evRADACC], eigvecs, nvec, "COMPONENTS GROUP 5", NULL);
394 write_eigvec(fp, edpars->ned, eig_listen[evRADCON], eigvecs, nvec, "COMPONENTS GROUP 6", NULL);
395 write_eigvec(fp, edpars->ned, eig_listen[evFLOOD], eigvecs, nvec, "COMPONENTS GROUP 7", evStepList[evFLOOD]);
398 /*Target and Origin positions */
399 write_t_edx(fp, edpars->star, "NTARGET, XTARGET");
400 write_t_edx(fp, edpars->sori, "NORIGIN, XORIGIN");
403 int read_conffile(const char *confin, char *title, rvec *x[])
405 /* read coordinates out of STX file */
409 printf("read coordnumber from file %s\n", confin);
410 get_stx_coordnum(confin, &natoms);
411 printf("number of coordinates in file %d\n", natoms);
412 /* if (natoms != ncoords)
413 gmx_fatal(FARGS,"number of coordinates in coordinate file (%s, %d)\n"
414 " does not match topology (= %d)",
415 confin,natoms,ncoords);
417 /* make space for coordinates and velocities */
418 init_t_atoms(&confat, natoms, FALSE);
420 read_stx_conf(confin, title, &confat, *x, NULL, NULL, box);
425 void read_eigenvalues(int vecs[], const char *eigfile, real values[],
426 gmx_bool bHesse, real kT)
431 neig = read_xvg(eigfile, &eigval, &nrow);
433 fprintf(stderr, "Read %d eigenvalues\n", neig);
434 for (i = bHesse ? 6 : 0; i < neig; i++)
436 if (eigval[1][i] < -0.001 && bHesse)
439 "WARNING: The Hessian Matrix has negative eigenvalue %f, we set it to zero (no flooding in this direction)\n\n", eigval[1][i]);
442 if (eigval[1][i] < 0)
449 for (i = 0; vecs[i]; i++)
453 gmx_fatal(FARGS, "ERROR: You have chosen one of the first 6 eigenvectors of the HESSE Matrix. That does not make sense, since they correspond to the 6 rotational and translational degrees of freedom.\n\n");
455 values[i] = eigval[1][vecs[i]-1]/kT;
460 for (i = 0; vecs[i]; i++)
462 if (vecs[i] > (neig-6))
464 gmx_fatal(FARGS, "ERROR: You have chosen one of the last 6 eigenvectors of the COVARIANCE Matrix. That does not make sense, since they correspond to the 6 rotational and translational degrees of freedom.\n\n");
466 values[i] = 1/eigval[1][vecs[i]-1];
470 for (i = 0; i < nrow; i++)
478 static real *scan_vecparams(const char *str, const char * par, int nvecs)
480 char f0[256], f1[256]; /*format strings adapted every pass of the loop*/
485 snew(vec_params, nvecs);
489 for (i = 0; (i < nvecs); i++)
491 strcpy(f1, f0); /*f0 is the format string for the "to-be-ignored" numbers*/
492 strcat(f1, "%lf"); /*and f1 to read the actual number in this pass of the loop*/
493 if (sscanf(str, f1, &d) != 1)
495 gmx_fatal(FARGS, "Not enough elements for %s parameter (I need %d)", par, nvecs);
506 void init_edx(struct edix *edx)
513 void filter2edx(struct edix *edx, int nindex, atom_id index[], int ngro,
514 atom_id igro[], rvec *x, const char* structure)
516 /* filter2edx copies coordinates from x to edx which are given in index
522 srenew(edx->x, edx->nr);
523 srenew(edx->anrs, edx->nr);
524 for (i = 0; i < nindex; i++, ix++)
526 for (pos = 0; pos < ngro-1 && igro[pos] != index[i]; ++pos)
529 ; /*search element in igro*/
530 if (igro[pos] != index[i])
532 gmx_fatal(FARGS, "Couldn't find atom with index %d in structure %s", index[i], structure);
534 edx->anrs[ix] = index[i];
535 copy_rvec(x[pos], edx->x[ix]);
539 void get_structure(t_atoms *atoms, const char *IndexFile,
540 const char *StructureFile, struct edix *edx, int nfit,
541 atom_id ifit[], int nav, atom_id index[])
543 atom_id *igro; /*index corresponding to target or origin structure*/
551 ntar = read_conffile(StructureFile, title, &xtar);
552 printf("Select an index group of %d elements that corresponds to the atoms in the structure file %s\n",
553 ntar, StructureFile);
554 get_index(atoms, IndexFile, 1, &ngro, &igro, &grpname);
557 gmx_fatal(FARGS, "You selected an index group with %d elements instead of %d", ngro, ntar);
560 filter2edx(edx, nfit, ifit, ngro, igro, xtar, StructureFile);
562 /* If average and reference/fitting structure differ, append the average structure as well */
563 if (ifit != index) /*if fit structure is different append these coordinates, too -- don't mind duplicates*/
565 filter2edx(edx, nav, index, ngro, igro, xtar, StructureFile);
569 int gmx_make_edi(int argc, char *argv[])
572 static const char *desc[] = {
573 "[THISMODULE] generates an essential dynamics (ED) sampling input file to be used with [TT]mdrun[tt]",
574 "based on eigenvectors of a covariance matrix ([gmx-covar]) or from a",
575 "normal modes analysis ([gmx-nmeig]).",
576 "ED sampling can be used to manipulate the position along collective coordinates",
577 "(eigenvectors) of (biological) macromolecules during a simulation. Particularly,",
578 "it may be used to enhance the sampling efficiency of MD simulations by stimulating",
579 "the system to explore new regions along these collective coordinates. A number",
580 "of different algorithms are implemented to drive the system along the eigenvectors",
581 "([TT]-linfix[tt], [TT]-linacc[tt], [TT]-radfix[tt], [TT]-radacc[tt], [TT]-radcon[tt]),",
582 "to keep the position along a certain (set of) coordinate(s) fixed ([TT]-linfix[tt]),",
583 "or to only monitor the projections of the positions onto",
584 "these coordinates ([TT]-mon[tt]).[PAR]",
586 "A. Amadei, A.B.M. Linssen, B.L. de Groot, D.M.F. van Aalten and ",
587 "H.J.C. Berendsen; An efficient method for sampling the essential subspace ",
588 "of proteins., J. Biomol. Struct. Dyn. 13:615-626 (1996)[BR]",
589 "B.L. de Groot, A. Amadei, D.M.F. van Aalten and H.J.C. Berendsen; ",
590 "Towards an exhaustive sampling of the configurational spaces of the ",
591 "two forms of the peptide hormone guanylin,",
592 "J. Biomol. Struct. Dyn. 13 : 741-751 (1996)[BR]",
593 "B.L. de Groot, A.Amadei, R.M. Scheek, N.A.J. van Nuland and H.J.C. Berendsen; ",
594 "An extended sampling of the configurational space of HPr from E. coli",
595 "Proteins: Struct. Funct. Gen. 26: 314-322 (1996)",
596 "[PAR]You will be prompted for one or more index groups that correspond to the eigenvectors,",
597 "reference structure, target positions, etc.[PAR]",
599 "[TT]-mon[tt]: monitor projections of the coordinates onto selected eigenvectors.[PAR]",
600 "[TT]-linfix[tt]: perform fixed-step linear expansion along selected eigenvectors.[PAR]",
601 "[TT]-linacc[tt]: perform acceptance linear expansion along selected eigenvectors.",
602 "(steps in the desired directions will be accepted, others will be rejected).[PAR]",
603 "[TT]-radfix[tt]: perform fixed-step radius expansion along selected eigenvectors.[PAR]",
604 "[TT]-radacc[tt]: perform acceptance radius expansion along selected eigenvectors.",
605 "(steps in the desired direction will be accepted, others will be rejected).",
606 "[BB]Note:[bb] by default the starting MD structure will be taken as origin of the first",
607 "expansion cycle for radius expansion. If [TT]-ori[tt] is specified, you will be able",
608 "to read in a structure file that defines an external origin.[PAR]",
609 "[TT]-radcon[tt]: perform acceptance radius contraction along selected eigenvectors",
610 "towards a target structure specified with [TT]-tar[tt].[PAR]",
611 "NOTE: each eigenvector can be selected only once. [PAR]",
612 "[TT]-outfrq[tt]: frequency (in steps) of writing out projections etc. to [TT].xvg[tt] file[PAR]",
613 "[TT]-slope[tt]: minimal slope in acceptance radius expansion. A new expansion",
614 "cycle will be started if the spontaneous increase of the radius (in nm/step)",
615 "is less than the value specified.[PAR]",
616 "[TT]-maxedsteps[tt]: maximum number of steps per cycle in radius expansion",
617 "before a new cycle is started.[PAR]",
618 "Note on the parallel implementation: since ED sampling is a 'global' thing",
619 "(collective coordinates etc.), at least on the 'protein' side, ED sampling",
620 "is not very parallel-friendly from an implementation point of view. Because",
621 "parallel ED requires some extra communication, expect the performance to be",
622 "lower as in a free MD simulation, especially on a large number of nodes and/or",
623 "when the ED group contains a lot of atoms. [PAR]",
624 "Please also note that if your ED group contains more than a single protein,",
625 "then the [TT].tpr[tt] file must contain the correct PBC representation of the ED group.",
626 "Take a look on the initial RMSD from the reference structure, which is printed",
627 "out at the start of the simulation; if this is much higher than expected, one",
628 "of the ED molecules might be shifted by a box vector. [PAR]",
629 "All ED-related output of [TT]mdrun[tt] (specify with [TT]-eo[tt]) is written to a [TT].xvg[tt] file",
630 "as a function of time in intervals of OUTFRQ steps.[PAR]",
631 "[BB]Note[bb] that you can impose multiple ED constraints and flooding potentials in",
632 "a single simulation (on different molecules) if several [TT].edi[tt] files were concatenated",
633 "first. The constraints are applied in the order they appear in the [TT].edi[tt] file. ",
634 "Depending on what was specified in the [TT].edi[tt] input file, the output file contains for each ED dataset[PAR]",
635 "[TT]*[tt] the RMSD of the fitted molecule to the reference structure (for atoms involved in fitting prior to calculating the ED constraints)[BR]",
636 "[TT]*[tt] projections of the positions onto selected eigenvectors[BR]",
639 "with [TT]-flood[tt], you can specify which eigenvectors are used to compute a flooding potential,",
640 "which will lead to extra forces expelling the structure out of the region described",
641 "by the covariance matrix. If you switch -restrain the potential is inverted and the structure",
642 "is kept in that region.",
644 "The origin is normally the average structure stored in the [TT]eigvec.trr[tt] file.",
645 "It can be changed with [TT]-ori[tt] to an arbitrary position in configuration space.",
646 "With [TT]-tau[tt], [TT]-deltaF0[tt], and [TT]-Eflnull[tt] you control the flooding behaviour.",
647 "Efl is the flooding strength, it is updated according to the rule of adaptive flooding.",
648 "Tau is the time constant of adaptive flooding, high [GRK]tau[grk] means slow adaption (i.e. growth). ",
649 "DeltaF0 is the flooding strength you want to reach after tau ps of simulation.",
650 "To use constant Efl set [TT]-tau[tt] to zero.",
652 "[TT]-alpha[tt] is a fudge parameter to control the width of the flooding potential. A value of 2 has been found",
653 "to give good results for most standard cases in flooding of proteins.",
654 "[GRK]alpha[grk] basically accounts for incomplete sampling, if you sampled further the width of the ensemble would",
655 "increase, this is mimicked by [GRK]alpha[grk] > 1.",
656 "For restraining, [GRK]alpha[grk] < 1 can give you smaller width in the restraining potential.",
658 "RESTART and FLOODING:",
659 "If you want to restart a crashed flooding simulation please find the values deltaF and Efl in",
660 "the output file and manually put them into the [TT].edi[tt] file under DELTA_F0 and EFL_NULL."
663 /* Save all the params in this struct and then save it in an edi file.
664 * ignoring fields nmass,massnrs,mass,tmass,nfit,fitnrs,edo
666 static t_edipar edi_params;
669 evStepNr = evRADFIX + 1
671 static const char* evSelections[evNr] = {NULL, NULL, NULL, NULL, NULL, NULL};
672 static const char* evOptions[evNr] = {"-linfix", "-linacc", "-flood", "-radfix", "-radacc", "-radcon", "-mon"};
673 static const char* evParams[evStepNr] = {NULL, NULL};
674 static const char* evStepOptions[evStepNr] = {"-linstep", "-accdir", "-not_used", "-radstep"};
675 static const char* ConstForceStr;
676 static real * evStepList[evStepNr];
677 static real radstep = 0.0;
678 static real deltaF0 = 150;
679 static real deltaF = 0;
680 static real tau = .1;
681 static real constEfl = 0.0;
682 static real alpha = 1;
683 static int eqSteps = 0;
684 static int * listen[evNr];
685 static real T = 300.0;
686 const real kB = 2.5 / 300.0; /* k_boltzmann in MD units */
687 static gmx_bool bRestrain = FALSE;
688 static gmx_bool bHesse = FALSE;
689 static gmx_bool bHarmonic = FALSE;
691 { "-mon", FALSE, etSTR, {&evSelections[evMON]},
692 "Indices of eigenvectors for projections of x (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 31 ... 91" },
693 { "-linfix", FALSE, etSTR, {&evSelections[0]},
694 "Indices of eigenvectors for fixed increment linear sampling" },
695 { "-linacc", FALSE, etSTR, {&evSelections[1]},
696 "Indices of eigenvectors for acceptance linear sampling" },
697 { "-radfix", FALSE, etSTR, {&evSelections[3]},
698 "Indices of eigenvectors for fixed increment radius expansion" },
699 { "-radacc", FALSE, etSTR, {&evSelections[4]},
700 "Indices of eigenvectors for acceptance radius expansion" },
701 { "-radcon", FALSE, etSTR, {&evSelections[5]},
702 "Indices of eigenvectors for acceptance radius contraction" },
703 { "-flood", FALSE, etSTR, {&evSelections[2]},
704 "Indices of eigenvectors for flooding"},
705 { "-outfrq", FALSE, etINT, {&edi_params.outfrq},
706 "Freqency (in steps) of writing output in [TT].xvg[tt] file" },
707 { "-slope", FALSE, etREAL, { &edi_params.slope},
708 "Minimal slope in acceptance radius expansion"},
709 { "-linstep", FALSE, etSTR, {&evParams[0]},
710 "Stepsizes (nm/step) for fixed increment linear sampling (put in quotes! \"1.0 2.3 5.1 -3.1\")"},
711 { "-accdir", FALSE, etSTR, {&evParams[1]},
712 "Directions for acceptance linear sampling - only sign counts! (put in quotes! \"-1 +1 -1.1\")"},
713 { "-radstep", FALSE, etREAL, {&radstep},
714 "Stepsize (nm/step) for fixed increment radius expansion"},
715 { "-maxedsteps", FALSE, etINT, {&edi_params.maxedsteps},
716 "Maximum number of steps per cycle" },
717 { "-eqsteps", FALSE, etINT, {&eqSteps},
718 "Number of steps to run without any perturbations "},
719 { "-deltaF0", FALSE, etREAL, {&deltaF0},
720 "Target destabilization energy for flooding"},
721 { "-deltaF", FALSE, etREAL, {&deltaF},
722 "Start deltaF with this parameter - default 0, nonzero values only needed for restart"},
723 { "-tau", FALSE, etREAL, {&tau},
724 "Coupling constant for adaption of flooding strength according to deltaF0, 0 = infinity i.e. constant flooding strength"},
725 { "-Eflnull", FALSE, etREAL, {&constEfl},
726 "The starting value of the flooding strength. The flooding strength is updated "
727 "according to the adaptive flooding scheme. For a constant flooding strength use [TT]-tau[tt] 0. "},
728 { "-T", FALSE, etREAL, {&T},
729 "T is temperature, the value is needed if you want to do flooding "},
730 { "-alpha", FALSE, etREAL, {&alpha},
731 "Scale width of gaussian flooding potential with alpha^2 "},
732 { "-restrain", FALSE, etBOOL, {&bRestrain},
733 "Use the flooding potential with inverted sign -> effects as quasiharmonic restraining potential"},
734 { "-hessian", FALSE, etBOOL, {&bHesse},
735 "The eigenvectors and eigenvalues are from a Hessian matrix"},
736 { "-harmonic", FALSE, etBOOL, {&bHarmonic},
737 "The eigenvalues are interpreted as spring constant"},
738 { "-constF", FALSE, etSTR, {&ConstForceStr},
739 "Constant force flooding: manually set the forces for the eigenvectors selected with -flood "
740 "(put in quotes! \"1.0 2.3 5.1 -3.1\"). No other flooding parameters are needed when specifying the forces directly."}
742 #define NPA asize(pa)
745 int nvec1, *eignr1 = NULL;
746 rvec *xav1, **eigvec1 = NULL;
747 t_atoms *atoms = NULL;
748 int nav; /* Number of atoms in the average structure */
750 const char *indexfile;
752 atom_id *index, *ifit;
753 int nfit; /* Number of atoms in the reference/fit structure */
754 int ev_class; /* parameter _class i.e. evMON, evRADFIX etc. */
756 real *eigval1 = NULL; /* in V3.3 this is parameter of read_eigenvectors */
759 const char *TargetFile;
760 const char *OriginFile;
761 const char *EigvecFile;
765 /*to read topology file*/
771 gmx_bool bTop, bFit1;
774 { efTRN, "-f", "eigenvec", ffREAD },
775 { efXVG, "-eig", "eigenval", ffOPTRD },
776 { efTPS, NULL, NULL, ffREAD },
777 { efNDX, NULL, NULL, ffOPTRD },
778 { efSTX, "-tar", "target", ffOPTRD},
779 { efSTX, "-ori", "origin", ffOPTRD},
780 { efEDI, "-o", "sam", ffWRITE }
782 #define NFILE asize(fnm)
783 edi_params.outfrq = 100; edi_params.slope = 0.0; edi_params.maxedsteps = 0;
784 if (!parse_common_args(&argc, argv, 0,
785 NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv))
790 indexfile = ftp2fn_null(efNDX, NFILE, fnm);
791 EdiFile = ftp2fn(efEDI, NFILE, fnm);
792 TargetFile = opt2fn_null("-tar", NFILE, fnm);
793 OriginFile = opt2fn_null("-ori", NFILE, fnm);
796 for (ev_class = 0; ev_class < evNr; ++ev_class)
798 if (opt2parg_bSet(evOptions[ev_class], NPA, pa))
800 /*get list of eigenvectors*/
801 nvecs = sscan_list(&(listen[ev_class]), opt2parg_str(evOptions[ev_class], NPA, pa), evOptions[ev_class]);
802 if (ev_class < evStepNr-2)
804 /*if apropriate get list of stepsizes for these eigenvectors*/
805 if (opt2parg_bSet(evStepOptions[ev_class], NPA, pa))
807 evStepList[ev_class] =
808 scan_vecparams(opt2parg_str(evStepOptions[ev_class], NPA, pa), evStepOptions[ev_class], nvecs);
810 else /*if list is not given fill with zeros */
812 snew(evStepList[ev_class], nvecs);
813 for (i = 0; i < nvecs; i++)
815 evStepList[ev_class][i] = 0.0;
819 else if (ev_class == evRADFIX)
821 snew(evStepList[ev_class], nvecs);
822 for (i = 0; i < nvecs; i++)
824 evStepList[ev_class][i] = radstep;
827 else if (ev_class == evFLOOD)
829 snew(evStepList[ev_class], nvecs);
831 /* Are we doing constant force flooding? In that case, we read in
832 * the fproj values from the command line */
833 if (opt2parg_bSet("-constF", NPA, pa))
835 evStepList[ev_class] = scan_vecparams(opt2parg_str("-constF", NPA, pa), "-constF", nvecs);
840 }; /*to avoid ambiguity */
842 else /* if there are no eigenvectors for this option set list to zero */
844 listen[ev_class] = NULL;
845 snew(listen[ev_class], 1);
846 listen[ev_class][0] = 0;
850 /* print the interpreted list of eigenvectors - to give some feedback*/
851 for (ev_class = 0; ev_class < evNr; ++ev_class)
853 printf("Eigenvector list %7s consists of the indices: ", evOptions[ev_class]);
855 while (listen[ev_class][i])
857 printf("%d ", listen[ev_class][i++]);
862 EigvecFile = opt2fn("-f", NFILE, fnm);
864 /*read eigenvectors from eigvec.trr*/
865 read_eigenvectors(EigvecFile, &nav, &bFit1,
866 &xref1, &edi_params.fitmas, &xav1, &edi_params.pcamas, &nvec1, &eignr1, &eigvec1, &eigval1);
868 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm),
869 title, &top, &ePBC, &xtop, NULL, topbox, 0);
873 printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n", nav);
874 get_index(atoms, indexfile, 1, &i, &index, &grpname); /*if indexfile != NULL parameter 'atoms' is ignored */
877 gmx_fatal(FARGS, "you selected a group with %d elements instead of %d",
887 /* if g_covar used different coordinate groups to fit and to do the PCA */
888 printf("\nNote: the structure in %s should be the same\n"
889 " as the one used for the fit in g_covar\n", ftp2fn(efTPS, NFILE, fnm));
890 printf("\nSelect the index group that was used for the least squares fit in g_covar\n");
894 printf("\nNote: Apparently no fitting was done in g_covar.\n"
895 " However, you need to select a reference group for fitting in mdrun\n");
897 get_index(atoms, indexfile, 1, &nfit, &ifit, &grpname);
899 for (i = 0; i < nfit; i++)
901 copy_rvec(xtop[ifit[i]], xref1[i]);
910 if (opt2parg_bSet("-constF", NPA, pa))
912 /* Constant force flooding is special: Most of the normal flooding
913 * options are not needed. */
914 edi_params.flood.bConstForce = TRUE;
918 /* For normal flooding read eigenvalues and store them in evSteplist[evFLOOD] */
920 if (listen[evFLOOD][0] != 0)
922 read_eigenvalues(listen[evFLOOD], opt2fn("-eig", NFILE, fnm), evStepList[evFLOOD], bHesse, kB*T);
925 edi_params.flood.tau = tau;
926 edi_params.flood.deltaF0 = deltaF0;
927 edi_params.flood.deltaF = deltaF;
928 edi_params.presteps = eqSteps;
929 edi_params.flood.kT = kB*T;
930 edi_params.flood.bHarmonic = bHarmonic;
933 /* Trick: invert sign of Efl and alpha2 then this will give the same sign in the exponential and inverted sign outside */
934 edi_params.flood.constEfl = -constEfl;
935 edi_params.flood.alpha2 = -sqr(alpha);
939 edi_params.flood.constEfl = constEfl;
940 edi_params.flood.alpha2 = sqr(alpha);
944 edi_params.ned = nav;
946 /*number of system atoms */
947 edi_params.nini = atoms->nr;
950 /*store reference and average structure in edi_params*/
951 make_t_edx(&edi_params.sref, nfit, xref1, ifit );
952 make_t_edx(&edi_params.sav, nav, xav1, index);
955 /* Store target positions in edi_params */
956 if (opt2bSet("-tar", NFILE, fnm))
958 if (0 != listen[evFLOOD][0])
960 fprintf(stderr, "\nNote: Providing a TARGET structure has no effect when using flooding.\n"
961 " You may want to use -ori to define the flooding potential center.\n\n");
963 get_structure(atoms, indexfile, TargetFile, &edi_params.star, nfit, ifit, nav, index);
967 make_t_edx(&edi_params.star, 0, NULL, index);
970 /* Store origin positions */
971 if (opt2bSet("-ori", NFILE, fnm))
973 get_structure(atoms, indexfile, OriginFile, &edi_params.sori, nfit, ifit, nav, index);
977 make_t_edx(&edi_params.sori, 0, NULL, index);
981 write_the_whole_thing(gmx_ffopen(EdiFile, "w"), &edi_params, eigvec1, nvec1, listen, evStepList);