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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.
46 #include "gromacs/commandline/pargs.h"
47 #include "gromacs/fileio/confio.h"
48 #include "gromacs/fileio/pdbio.h"
49 #include "gromacs/fileio/tpxio.h"
50 #include "gromacs/fileio/xvgr.h"
51 #include "gromacs/gmxana/eigio.h"
52 #include "gromacs/legacyheaders/macros.h"
53 #include "gromacs/legacyheaders/readinp.h"
54 #include "gromacs/legacyheaders/txtdump.h"
55 #include "gromacs/legacyheaders/typedefs.h"
56 #include "gromacs/math/vec.h"
57 #include "gromacs/topology/index.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/futil.h"
61 #include "gromacs/utility/smalloc.h"
67 gmx_bool bConstForce; /* Do constant force flooding instead of
68 evaluating a flooding potential */
77 /* This type is for the average, reference, target, and origin structure */
80 int nr; /* number of atoms this structure contains */
81 int *anrs; /* atom index numbers */
82 rvec *x; /* positions */
83 real *sqrtm; /* sqrt of the masses used for mass-
84 * weighting of analysis */
90 int nini; /* total Nr of atoms */
91 gmx_bool fitmas; /* true if trans fit with cm */
92 gmx_bool pcamas; /* true if mass-weighted PCA */
93 int presteps; /* number of steps to run without any
94 * perturbations ... just monitoring */
95 int outfrq; /* freq (in steps) of writing to edo */
96 int maxedsteps; /* max nr of steps per cycle */
97 struct edix sref; /* reference positions, to these fitting
99 struct edix sav; /* average positions */
100 struct edix star; /* target positions */
101 struct edix sori; /* origin positions */
102 real slope; /* minimal slope in acceptance radexp */
103 int ned; /* Nr of atoms in essdyn buffer */
104 t_edflood flood; /* parameters especially for flooding */
109 void make_t_edx(struct edix *edx, int natoms, rvec *pos, atom_id index[])
116 void write_t_edx(FILE *fp, struct edix edx, const char *comment)
118 /*here we copy only the pointers into the t_edx struct
119 no data is copied and edx.box is ignored */
121 fprintf(fp, "#%s \n %d \n", comment, edx.nr);
122 for (i = 0; i < edx.nr; i++)
124 fprintf(fp, "%d %f %f %f\n", (edx.anrs)[i]+1, (edx.x)[i][XX], (edx.x)[i][YY], (edx.x)[i][ZZ]);
128 int sscan_list(int *list[], const char *str, const char *listname)
130 /*this routine scans a string of the form 1,3-6,9 and returns the
131 selected numbers (in this case 1 3 4 5 6 9) in NULL-terminated array of integers.
132 memory for this list will be allocated in this routine -- sscan_list expects *list to
135 listname is a string used in the errormessage*/
140 char *pos, *startpos, *step;
143 /*enums to define the different lexical stati */
145 sBefore, sNumber, sMinus, sRange, sZero, sSmaller, sError, sSteppedRange
148 int status = sBefore; /*status of the deterministic automat to scan str */
152 char *start = NULL; /*holds the string of the number behind a ','*/
153 char *end = NULL; /*holds the string of the number behind a '-' */
155 int nvecs = 0; /* counts the number of vectors in the list*/
167 while ((c = *pos) != 0)
171 /* expect a number */
172 case sBefore: if (isdigit(c))
183 /* have read a number, expect ',' or '-' */
184 case sNumber: if (c == ',')
187 srenew(*list, nvecs+1);
188 (*list)[nvecs++] = number = strtol(start, NULL, 10);
198 status = sMinus; break;
209 /* have read a '-' -> expect a number */
214 status = sRange; break;
226 status = sError; break;
240 /* have read the number after a minus, expect ',' or ':' */
245 end_number = strtol(end, NULL, 10);
246 number = strtol(start, NULL, 10);
250 status = sZero; break;
252 if (end_number <= number)
254 status = sSmaller; break;
256 srenew(*list, nvecs+end_number-number+1);
259 istep = strtol(step, NULL, 10);
266 for (i = number; i <= end_number; i += istep)
268 (*list)[nvecs++] = i;
274 status = sSteppedRange;
286 /* format error occured */
288 gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %d with char %c", listname, pos-startpos, *(pos-1));
290 /* logical error occured */
292 gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %d: eigenvector 0 is not valid", listname, pos-startpos);
295 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);
298 ++pos; /* read next character */
299 } /*scanner has finished */
301 /* append zero to list of eigenvectors */
302 srenew(*list, nvecs+1);
308 void write_eigvec(FILE* fp, int natoms, int eig_list[], rvec** eigvecs, int nvec, const char *grouptitle, real steps[])
310 /* eig_list is a zero-terminated list of indices into the eigvecs array.
311 eigvecs are coordinates of eigenvectors
312 grouptitle to write in the comment line
313 steps -- array with stepsizes for evLINFIX, evLINACC and evRADACC
316 int n = 0, i; rvec x;
318 while (eig_list[n++])
320 ; /*count selected eigenvecs*/
323 fprintf(fp, "# NUMBER OF EIGENVECTORS + %s\n %d\n", grouptitle, n-1);
325 /* write list of eigenvector indicess */
326 for (n = 0; eig_list[n]; n++)
330 fprintf(fp, "%8d %g\n", eig_list[n], steps[n]);
334 fprintf(fp, "%8d %g\n", eig_list[n], 1.0);
339 /* dump coordinates of the selected eigenvectors */
343 for (i = 0; i < natoms; i++)
345 if (eig_list[n] > nvec)
347 gmx_fatal(FARGS, "Selected eigenvector %d is higher than maximum number %d of available eigenvectors", eig_list[n], nvec);
349 copy_rvec(eigvecs[eig_list[n]-1][i], x);
351 fprintf(fp, "%8.5f %8.5f %8.5f\n", x[XX], x[YY], x[ZZ]);
358 /*enum referring to the different lists of eigenvectors*/
360 evLINFIX, evLINACC, evFLOOD, evRADFIX, evRADACC, evRADCON, evMON, evNr
366 void write_the_whole_thing(FILE* fp, t_edipar *edpars, rvec** eigvecs,
367 int nvec, int *eig_listen[], real* evStepList[])
372 fprintf(fp, "#MAGIC\n %d \n#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n",
373 MAGIC, edpars->nini, edpars->fitmas, edpars->pcamas);
374 fprintf(fp, "#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n",
375 edpars->outfrq, edpars->maxedsteps, edpars->slope);
376 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",
377 edpars->presteps, edpars->flood.deltaF0, edpars->flood.deltaF, edpars->flood.tau, edpars->flood.constEfl,
378 edpars->flood.alpha2, edpars->flood.kT, edpars->flood.bHarmonic, edpars->flood.bConstForce);
380 /* Average and reference positions */
381 write_t_edx(fp, edpars->sref, "NREF, XREF");
382 write_t_edx(fp, edpars->sav, "NAV, XAV");
386 write_eigvec(fp, edpars->ned, eig_listen[evMON], eigvecs, nvec, "COMPONENTS GROUP 1", NULL);
387 write_eigvec(fp, edpars->ned, eig_listen[evLINFIX], eigvecs, nvec, "COMPONENTS GROUP 2", evStepList[evLINFIX]);
388 write_eigvec(fp, edpars->ned, eig_listen[evLINACC], eigvecs, nvec, "COMPONENTS GROUP 3", evStepList[evLINACC]);
389 write_eigvec(fp, edpars->ned, eig_listen[evRADFIX], eigvecs, nvec, "COMPONENTS GROUP 4", evStepList[evRADFIX]);
390 write_eigvec(fp, edpars->ned, eig_listen[evRADACC], eigvecs, nvec, "COMPONENTS GROUP 5", NULL);
391 write_eigvec(fp, edpars->ned, eig_listen[evRADCON], eigvecs, nvec, "COMPONENTS GROUP 6", NULL);
392 write_eigvec(fp, edpars->ned, eig_listen[evFLOOD], eigvecs, nvec, "COMPONENTS GROUP 7", evStepList[evFLOOD]);
395 /*Target and Origin positions */
396 write_t_edx(fp, edpars->star, "NTARGET, XTARGET");
397 write_t_edx(fp, edpars->sori, "NORIGIN, XORIGIN");
400 int read_conffile(const char *confin, char *title, rvec *x[])
402 /* read coordinates out of STX file */
406 printf("read coordnumber from file %s\n", confin);
407 get_stx_coordnum(confin, &natoms);
408 printf("number of coordinates in file %d\n", natoms);
409 /* if (natoms != ncoords)
410 gmx_fatal(FARGS,"number of coordinates in coordinate file (%s, %d)\n"
411 " does not match topology (= %d)",
412 confin,natoms,ncoords);
414 /* make space for coordinates and velocities */
415 init_t_atoms(&confat, natoms, FALSE);
417 read_stx_conf(confin, title, &confat, *x, NULL, NULL, box);
422 void read_eigenvalues(int vecs[], const char *eigfile, real values[],
423 gmx_bool bHesse, real kT)
428 neig = read_xvg(eigfile, &eigval, &nrow);
430 fprintf(stderr, "Read %d eigenvalues\n", neig);
431 for (i = bHesse ? 6 : 0; i < neig; i++)
433 if (eigval[1][i] < -0.001 && bHesse)
436 "WARNING: The Hessian Matrix has negative eigenvalue %f, we set it to zero (no flooding in this direction)\n\n", eigval[1][i]);
439 if (eigval[1][i] < 0)
446 for (i = 0; vecs[i]; i++)
450 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");
452 values[i] = eigval[1][vecs[i]-1]/kT;
457 for (i = 0; vecs[i]; i++)
459 if (vecs[i] > (neig-6))
461 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");
463 values[i] = 1/eigval[1][vecs[i]-1];
467 for (i = 0; i < nrow; i++)
475 static real *scan_vecparams(const char *str, const char * par, int nvecs)
477 char f0[256], f1[256]; /*format strings adapted every pass of the loop*/
482 snew(vec_params, nvecs);
486 for (i = 0; (i < nvecs); i++)
488 strcpy(f1, f0); /*f0 is the format string for the "to-be-ignored" numbers*/
489 strcat(f1, "%lf"); /*and f1 to read the actual number in this pass of the loop*/
490 if (sscanf(str, f1, &d) != 1)
492 gmx_fatal(FARGS, "Not enough elements for %s parameter (I need %d)", par, nvecs);
503 void init_edx(struct edix *edx)
510 void filter2edx(struct edix *edx, int nindex, atom_id index[], int ngro,
511 atom_id igro[], rvec *x, const char* structure)
513 /* filter2edx copies coordinates from x to edx which are given in index
519 srenew(edx->x, edx->nr);
520 srenew(edx->anrs, edx->nr);
521 for (i = 0; i < nindex; i++, ix++)
523 for (pos = 0; pos < ngro-1 && igro[pos] != index[i]; ++pos)
526 ; /*search element in igro*/
527 if (igro[pos] != index[i])
529 gmx_fatal(FARGS, "Couldn't find atom with index %d in structure %s", index[i], structure);
531 edx->anrs[ix] = index[i];
532 copy_rvec(x[pos], edx->x[ix]);
536 void get_structure(t_atoms *atoms, const char *IndexFile,
537 const char *StructureFile, struct edix *edx, int nfit,
538 atom_id ifit[], int nav, atom_id index[])
540 atom_id *igro; /*index corresponding to target or origin structure*/
548 ntar = read_conffile(StructureFile, title, &xtar);
549 printf("Select an index group of %d elements that corresponds to the atoms in the structure file %s\n",
550 ntar, StructureFile);
551 get_index(atoms, IndexFile, 1, &ngro, &igro, &grpname);
554 gmx_fatal(FARGS, "You selected an index group with %d elements instead of %d", ngro, ntar);
557 filter2edx(edx, nfit, ifit, ngro, igro, xtar, StructureFile);
559 /* If average and reference/fitting structure differ, append the average structure as well */
560 if (ifit != index) /*if fit structure is different append these coordinates, too -- don't mind duplicates*/
562 filter2edx(edx, nav, index, ngro, igro, xtar, StructureFile);
566 int gmx_make_edi(int argc, char *argv[])
569 static const char *desc[] = {
570 "[THISMODULE] generates an essential dynamics (ED) sampling input file to be used with [TT]mdrun[tt]",
571 "based on eigenvectors of a covariance matrix ([gmx-covar]) or from a",
572 "normal modes analysis ([gmx-nmeig]).",
573 "ED sampling can be used to manipulate the position along collective coordinates",
574 "(eigenvectors) of (biological) macromolecules during a simulation. Particularly,",
575 "it may be used to enhance the sampling efficiency of MD simulations by stimulating",
576 "the system to explore new regions along these collective coordinates. A number",
577 "of different algorithms are implemented to drive the system along the eigenvectors",
578 "([TT]-linfix[tt], [TT]-linacc[tt], [TT]-radfix[tt], [TT]-radacc[tt], [TT]-radcon[tt]),",
579 "to keep the position along a certain (set of) coordinate(s) fixed ([TT]-linfix[tt]),",
580 "or to only monitor the projections of the positions onto",
581 "these coordinates ([TT]-mon[tt]).[PAR]",
583 "A. Amadei, A.B.M. Linssen, B.L. de Groot, D.M.F. van Aalten and ",
584 "H.J.C. Berendsen; An efficient method for sampling the essential subspace ",
585 "of proteins., J. Biomol. Struct. Dyn. 13:615-626 (1996)[BR]",
586 "B.L. de Groot, A. Amadei, D.M.F. van Aalten and H.J.C. Berendsen; ",
587 "Towards an exhaustive sampling of the configurational spaces of the ",
588 "two forms of the peptide hormone guanylin,",
589 "J. Biomol. Struct. Dyn. 13 : 741-751 (1996)[BR]",
590 "B.L. de Groot, A.Amadei, R.M. Scheek, N.A.J. van Nuland and H.J.C. Berendsen; ",
591 "An extended sampling of the configurational space of HPr from E. coli",
592 "Proteins: Struct. Funct. Gen. 26: 314-322 (1996)",
593 "[PAR]You will be prompted for one or more index groups that correspond to the eigenvectors,",
594 "reference structure, target positions, etc.[PAR]",
596 "[TT]-mon[tt]: monitor projections of the coordinates onto selected eigenvectors.[PAR]",
597 "[TT]-linfix[tt]: perform fixed-step linear expansion along selected eigenvectors.[PAR]",
598 "[TT]-linacc[tt]: perform acceptance linear expansion along selected eigenvectors.",
599 "(steps in the desired directions will be accepted, others will be rejected).[PAR]",
600 "[TT]-radfix[tt]: perform fixed-step radius expansion along selected eigenvectors.[PAR]",
601 "[TT]-radacc[tt]: perform acceptance radius expansion along selected eigenvectors.",
602 "(steps in the desired direction will be accepted, others will be rejected).",
603 "[BB]Note:[bb] by default the starting MD structure will be taken as origin of the first",
604 "expansion cycle for radius expansion. If [TT]-ori[tt] is specified, you will be able",
605 "to read in a structure file that defines an external origin.[PAR]",
606 "[TT]-radcon[tt]: perform acceptance radius contraction along selected eigenvectors",
607 "towards a target structure specified with [TT]-tar[tt].[PAR]",
608 "NOTE: each eigenvector can be selected only once. [PAR]",
609 "[TT]-outfrq[tt]: frequency (in steps) of writing out projections etc. to [TT].xvg[tt] file[PAR]",
610 "[TT]-slope[tt]: minimal slope in acceptance radius expansion. A new expansion",
611 "cycle will be started if the spontaneous increase of the radius (in nm/step)",
612 "is less than the value specified.[PAR]",
613 "[TT]-maxedsteps[tt]: maximum number of steps per cycle in radius expansion",
614 "before a new cycle is started.[PAR]",
615 "Note on the parallel implementation: since ED sampling is a 'global' thing",
616 "(collective coordinates etc.), at least on the 'protein' side, ED sampling",
617 "is not very parallel-friendly from an implementation point of view. Because",
618 "parallel ED requires some extra communication, expect the performance to be",
619 "lower as in a free MD simulation, especially on a large number of ranks and/or",
620 "when the ED group contains a lot of atoms. [PAR]",
621 "Please also note that if your ED group contains more than a single protein,",
622 "then the [TT].tpr[tt] file must contain the correct PBC representation of the ED group.",
623 "Take a look on the initial RMSD from the reference structure, which is printed",
624 "out at the start of the simulation; if this is much higher than expected, one",
625 "of the ED molecules might be shifted by a box vector. [PAR]",
626 "All ED-related output of [TT]mdrun[tt] (specify with [TT]-eo[tt]) is written to a [TT].xvg[tt] file",
627 "as a function of time in intervals of OUTFRQ steps.[PAR]",
628 "[BB]Note[bb] that you can impose multiple ED constraints and flooding potentials in",
629 "a single simulation (on different molecules) if several [TT].edi[tt] files were concatenated",
630 "first. The constraints are applied in the order they appear in the [TT].edi[tt] file. ",
631 "Depending on what was specified in the [TT].edi[tt] input file, the output file contains for each ED dataset[PAR]",
632 "[TT]*[tt] the RMSD of the fitted molecule to the reference structure (for atoms involved in fitting prior to calculating the ED constraints)[BR]",
633 "[TT]*[tt] projections of the positions onto selected eigenvectors[BR]",
636 "with [TT]-flood[tt], you can specify which eigenvectors are used to compute a flooding potential,",
637 "which will lead to extra forces expelling the structure out of the region described",
638 "by the covariance matrix. If you switch -restrain the potential is inverted and the structure",
639 "is kept in that region.",
641 "The origin is normally the average structure stored in the [TT]eigvec.trr[tt] file.",
642 "It can be changed with [TT]-ori[tt] to an arbitrary position in configuration space.",
643 "With [TT]-tau[tt], [TT]-deltaF0[tt], and [TT]-Eflnull[tt] you control the flooding behaviour.",
644 "Efl is the flooding strength, it is updated according to the rule of adaptive flooding.",
645 "Tau is the time constant of adaptive flooding, high [GRK]tau[grk] means slow adaption (i.e. growth). ",
646 "DeltaF0 is the flooding strength you want to reach after tau ps of simulation.",
647 "To use constant Efl set [TT]-tau[tt] to zero.",
649 "[TT]-alpha[tt] is a fudge parameter to control the width of the flooding potential. A value of 2 has been found",
650 "to give good results for most standard cases in flooding of proteins.",
651 "[GRK]alpha[grk] basically accounts for incomplete sampling, if you sampled further the width of the ensemble would",
652 "increase, this is mimicked by [GRK]alpha[grk] > 1.",
653 "For restraining, [GRK]alpha[grk] < 1 can give you smaller width in the restraining potential.",
655 "RESTART and FLOODING:",
656 "If you want to restart a crashed flooding simulation please find the values deltaF and Efl in",
657 "the output file and manually put them into the [TT].edi[tt] file under DELTA_F0 and EFL_NULL."
660 /* Save all the params in this struct and then save it in an edi file.
661 * ignoring fields nmass,massnrs,mass,tmass,nfit,fitnrs,edo
663 static t_edipar edi_params;
666 evStepNr = evRADFIX + 1
668 static const char* evSelections[evNr] = {NULL, NULL, NULL, NULL, NULL, NULL};
669 static const char* evOptions[evNr] = {"-linfix", "-linacc", "-flood", "-radfix", "-radacc", "-radcon", "-mon"};
670 static const char* evParams[evStepNr] = {NULL, NULL};
671 static const char* evStepOptions[evStepNr] = {"-linstep", "-accdir", "-not_used", "-radstep"};
672 static const char* ConstForceStr;
673 static real * evStepList[evStepNr];
674 static real radstep = 0.0;
675 static real deltaF0 = 150;
676 static real deltaF = 0;
677 static real tau = .1;
678 static real constEfl = 0.0;
679 static real alpha = 1;
680 static int eqSteps = 0;
681 static int * listen[evNr];
682 static real T = 300.0;
683 const real kB = 2.5 / 300.0; /* k_boltzmann in MD units */
684 static gmx_bool bRestrain = FALSE;
685 static gmx_bool bHesse = FALSE;
686 static gmx_bool bHarmonic = FALSE;
688 { "-mon", FALSE, etSTR, {&evSelections[evMON]},
689 "Indices of eigenvectors for projections of x (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 31 ... 91" },
690 { "-linfix", FALSE, etSTR, {&evSelections[0]},
691 "Indices of eigenvectors for fixed increment linear sampling" },
692 { "-linacc", FALSE, etSTR, {&evSelections[1]},
693 "Indices of eigenvectors for acceptance linear sampling" },
694 { "-radfix", FALSE, etSTR, {&evSelections[3]},
695 "Indices of eigenvectors for fixed increment radius expansion" },
696 { "-radacc", FALSE, etSTR, {&evSelections[4]},
697 "Indices of eigenvectors for acceptance radius expansion" },
698 { "-radcon", FALSE, etSTR, {&evSelections[5]},
699 "Indices of eigenvectors for acceptance radius contraction" },
700 { "-flood", FALSE, etSTR, {&evSelections[2]},
701 "Indices of eigenvectors for flooding"},
702 { "-outfrq", FALSE, etINT, {&edi_params.outfrq},
703 "Freqency (in steps) of writing output in [TT].xvg[tt] file" },
704 { "-slope", FALSE, etREAL, { &edi_params.slope},
705 "Minimal slope in acceptance radius expansion"},
706 { "-linstep", FALSE, etSTR, {&evParams[0]},
707 "Stepsizes (nm/step) for fixed increment linear sampling (put in quotes! \"1.0 2.3 5.1 -3.1\")"},
708 { "-accdir", FALSE, etSTR, {&evParams[1]},
709 "Directions for acceptance linear sampling - only sign counts! (put in quotes! \"-1 +1 -1.1\")"},
710 { "-radstep", FALSE, etREAL, {&radstep},
711 "Stepsize (nm/step) for fixed increment radius expansion"},
712 { "-maxedsteps", FALSE, etINT, {&edi_params.maxedsteps},
713 "Maximum number of steps per cycle" },
714 { "-eqsteps", FALSE, etINT, {&eqSteps},
715 "Number of steps to run without any perturbations "},
716 { "-deltaF0", FALSE, etREAL, {&deltaF0},
717 "Target destabilization energy for flooding"},
718 { "-deltaF", FALSE, etREAL, {&deltaF},
719 "Start deltaF with this parameter - default 0, nonzero values only needed for restart"},
720 { "-tau", FALSE, etREAL, {&tau},
721 "Coupling constant for adaption of flooding strength according to deltaF0, 0 = infinity i.e. constant flooding strength"},
722 { "-Eflnull", FALSE, etREAL, {&constEfl},
723 "The starting value of the flooding strength. The flooding strength is updated "
724 "according to the adaptive flooding scheme. For a constant flooding strength use [TT]-tau[tt] 0. "},
725 { "-T", FALSE, etREAL, {&T},
726 "T is temperature, the value is needed if you want to do flooding "},
727 { "-alpha", FALSE, etREAL, {&alpha},
728 "Scale width of gaussian flooding potential with alpha^2 "},
729 { "-restrain", FALSE, etBOOL, {&bRestrain},
730 "Use the flooding potential with inverted sign -> effects as quasiharmonic restraining potential"},
731 { "-hessian", FALSE, etBOOL, {&bHesse},
732 "The eigenvectors and eigenvalues are from a Hessian matrix"},
733 { "-harmonic", FALSE, etBOOL, {&bHarmonic},
734 "The eigenvalues are interpreted as spring constant"},
735 { "-constF", FALSE, etSTR, {&ConstForceStr},
736 "Constant force flooding: manually set the forces for the eigenvectors selected with -flood "
737 "(put in quotes! \"1.0 2.3 5.1 -3.1\"). No other flooding parameters are needed when specifying the forces directly."}
739 #define NPA asize(pa)
742 int nvec1, *eignr1 = NULL;
743 rvec *xav1, **eigvec1 = NULL;
744 t_atoms *atoms = NULL;
745 int nav; /* Number of atoms in the average structure */
747 const char *indexfile;
749 atom_id *index, *ifit;
750 int nfit; /* Number of atoms in the reference/fit structure */
751 int ev_class; /* parameter _class i.e. evMON, evRADFIX etc. */
753 real *eigval1 = NULL; /* in V3.3 this is parameter of read_eigenvectors */
756 const char *TargetFile;
757 const char *OriginFile;
758 const char *EigvecFile;
762 /*to read topology file*/
768 gmx_bool bTop, bFit1;
771 { efTRN, "-f", "eigenvec", ffREAD },
772 { efXVG, "-eig", "eigenval", ffOPTRD },
773 { efTPS, NULL, NULL, ffREAD },
774 { efNDX, NULL, NULL, ffOPTRD },
775 { efSTX, "-tar", "target", ffOPTRD},
776 { efSTX, "-ori", "origin", ffOPTRD},
777 { efEDI, "-o", "sam", ffWRITE }
779 #define NFILE asize(fnm)
780 edi_params.outfrq = 100; edi_params.slope = 0.0; edi_params.maxedsteps = 0;
781 if (!parse_common_args(&argc, argv, 0,
782 NFILE, fnm, NPA, pa, asize(desc), desc, 0, NULL, &oenv))
787 indexfile = ftp2fn_null(efNDX, NFILE, fnm);
788 EdiFile = ftp2fn(efEDI, NFILE, fnm);
789 TargetFile = opt2fn_null("-tar", NFILE, fnm);
790 OriginFile = opt2fn_null("-ori", NFILE, fnm);
793 for (ev_class = 0; ev_class < evNr; ++ev_class)
795 if (opt2parg_bSet(evOptions[ev_class], NPA, pa))
797 /*get list of eigenvectors*/
798 nvecs = sscan_list(&(listen[ev_class]), opt2parg_str(evOptions[ev_class], NPA, pa), evOptions[ev_class]);
799 if (ev_class < evStepNr-2)
801 /*if apropriate get list of stepsizes for these eigenvectors*/
802 if (opt2parg_bSet(evStepOptions[ev_class], NPA, pa))
804 evStepList[ev_class] =
805 scan_vecparams(opt2parg_str(evStepOptions[ev_class], NPA, pa), evStepOptions[ev_class], nvecs);
807 else /*if list is not given fill with zeros */
809 snew(evStepList[ev_class], nvecs);
810 for (i = 0; i < nvecs; i++)
812 evStepList[ev_class][i] = 0.0;
816 else if (ev_class == evRADFIX)
818 snew(evStepList[ev_class], nvecs);
819 for (i = 0; i < nvecs; i++)
821 evStepList[ev_class][i] = radstep;
824 else if (ev_class == evFLOOD)
826 snew(evStepList[ev_class], nvecs);
828 /* Are we doing constant force flooding? In that case, we read in
829 * the fproj values from the command line */
830 if (opt2parg_bSet("-constF", NPA, pa))
832 evStepList[ev_class] = scan_vecparams(opt2parg_str("-constF", NPA, pa), "-constF", nvecs);
837 }; /*to avoid ambiguity */
839 else /* if there are no eigenvectors for this option set list to zero */
841 listen[ev_class] = NULL;
842 snew(listen[ev_class], 1);
843 listen[ev_class][0] = 0;
847 /* print the interpreted list of eigenvectors - to give some feedback*/
848 for (ev_class = 0; ev_class < evNr; ++ev_class)
850 printf("Eigenvector list %7s consists of the indices: ", evOptions[ev_class]);
852 while (listen[ev_class][i])
854 printf("%d ", listen[ev_class][i++]);
859 EigvecFile = opt2fn("-f", NFILE, fnm);
861 /*read eigenvectors from eigvec.trr*/
862 read_eigenvectors(EigvecFile, &nav, &bFit1,
863 &xref1, &edi_params.fitmas, &xav1, &edi_params.pcamas, &nvec1, &eignr1, &eigvec1, &eigval1);
865 bTop = read_tps_conf(ftp2fn(efTPS, NFILE, fnm),
866 title, &top, &ePBC, &xtop, NULL, topbox, 0);
870 printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n", nav);
871 get_index(atoms, indexfile, 1, &i, &index, &grpname); /*if indexfile != NULL parameter 'atoms' is ignored */
874 gmx_fatal(FARGS, "you selected a group with %d elements instead of %d",
884 /* if g_covar used different coordinate groups to fit and to do the PCA */
885 printf("\nNote: the structure in %s should be the same\n"
886 " as the one used for the fit in g_covar\n", ftp2fn(efTPS, NFILE, fnm));
887 printf("\nSelect the index group that was used for the least squares fit in g_covar\n");
891 printf("\nNote: Apparently no fitting was done in g_covar.\n"
892 " However, you need to select a reference group for fitting in mdrun\n");
894 get_index(atoms, indexfile, 1, &nfit, &ifit, &grpname);
896 for (i = 0; i < nfit; i++)
898 copy_rvec(xtop[ifit[i]], xref1[i]);
907 if (opt2parg_bSet("-constF", NPA, pa))
909 /* Constant force flooding is special: Most of the normal flooding
910 * options are not needed. */
911 edi_params.flood.bConstForce = TRUE;
915 /* For normal flooding read eigenvalues and store them in evSteplist[evFLOOD] */
917 if (listen[evFLOOD][0] != 0)
919 read_eigenvalues(listen[evFLOOD], opt2fn("-eig", NFILE, fnm), evStepList[evFLOOD], bHesse, kB*T);
922 edi_params.flood.tau = tau;
923 edi_params.flood.deltaF0 = deltaF0;
924 edi_params.flood.deltaF = deltaF;
925 edi_params.presteps = eqSteps;
926 edi_params.flood.kT = kB*T;
927 edi_params.flood.bHarmonic = bHarmonic;
930 /* Trick: invert sign of Efl and alpha2 then this will give the same sign in the exponential and inverted sign outside */
931 edi_params.flood.constEfl = -constEfl;
932 edi_params.flood.alpha2 = -sqr(alpha);
936 edi_params.flood.constEfl = constEfl;
937 edi_params.flood.alpha2 = sqr(alpha);
941 edi_params.ned = nav;
943 /*number of system atoms */
944 edi_params.nini = atoms->nr;
947 /*store reference and average structure in edi_params*/
948 make_t_edx(&edi_params.sref, nfit, xref1, ifit );
949 make_t_edx(&edi_params.sav, nav, xav1, index);
952 /* Store target positions in edi_params */
953 if (opt2bSet("-tar", NFILE, fnm))
955 if (0 != listen[evFLOOD][0])
957 fprintf(stderr, "\nNote: Providing a TARGET structure has no effect when using flooding.\n"
958 " You may want to use -ori to define the flooding potential center.\n\n");
960 get_structure(atoms, indexfile, TargetFile, &edi_params.star, nfit, ifit, nav, index);
964 make_t_edx(&edi_params.star, 0, NULL, index);
967 /* Store origin positions */
968 if (opt2bSet("-ori", NFILE, fnm))
970 get_structure(atoms, indexfile, OriginFile, &edi_params.sori, nfit, ifit, nav, index);
974 make_t_edx(&edi_params.sori, 0, NULL, index);
978 write_the_whole_thing(gmx_ffopen(EdiFile, "w"), &edi_params, eigvec1, nvec1, listen, evStepList);