2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
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/xvgr.h"
50 #include "gromacs/gmxana/eigio.h"
51 #include "gromacs/gmxana/gmx_ana.h"
52 #include "gromacs/math/functions.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/topology/index.h"
55 #include "gromacs/topology/topology.h"
56 #include "gromacs/utility/arraysize.h"
57 #include "gromacs/utility/cstringutil.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/futil.h"
60 #include "gromacs/utility/smalloc.h"
66 gmx_bool bConstForce; /* Do constant force flooding instead of
67 evaluating a flooding potential */
76 /* This type is for the average, reference, target, and origin structure */
79 int nr; /* number of atoms this structure contains */
80 int* anrs; /* atom index numbers */
81 rvec* x; /* positions */
82 real* sqrtm; /* sqrt of the masses used for mass-
83 * weighting of analysis */
89 int nini; /* total Nr of atoms */
90 gmx_bool fitmas; /* true if trans fit with cm */
91 gmx_bool pcamas; /* true if mass-weighted PCA */
92 int presteps; /* number of steps to run without any
93 * perturbations ... just monitoring */
94 int outfrq; /* freq (in steps) of writing to edo */
95 int maxedsteps; /* max nr of steps per cycle */
96 struct edix sref; /* reference positions, to these fitting
98 struct edix sav; /* average positions */
99 struct edix star; /* target positions */
100 struct edix sori; /* origin positions */
101 real slope; /* minimal slope in acceptance radexp */
102 int ned; /* Nr of atoms in essdyn buffer */
103 t_edflood flood; /* parameters especially for flooding */
107 static void make_t_edx(struct edix* edx, int natoms, rvec* pos, int index[])
114 static void write_t_edx(FILE* fp, struct edix edx, const char* comment)
116 /*here we copy only the pointers into the t_edx struct
117 no data is copied and edx.box is ignored */
119 fprintf(fp, "#%s \n %d \n", comment, edx.nr);
120 for (i = 0; i < edx.nr; i++)
122 fprintf(fp, "%d %f %f %f\n", (edx.anrs)[i] + 1, (edx.x)[i][XX], (edx.x)[i][YY], (edx.x)[i][ZZ]);
126 static int sscan_list(int* list[], const char* str, const char* listname)
128 /*this routine scans a string of the form 1,3-6,9 and returns the
129 selected numbers (in this case 1 3 4 5 6 9) in NULL-terminated array of integers.
130 memory for this list will be allocated in this routine -- sscan_list expects *list to
133 listname is a string used in the errormessage*/
138 char *pos, *startpos, *step;
139 int n = std::strlen(str);
141 /*enums to define the different lexical stati */
154 int status = sBefore; /*status of the deterministic automat to scan str */
158 char* start = nullptr; /*holds the string of the number behind a ','*/
159 char* end = nullptr; /*holds the string of the number behind a '-' */
161 int nvecs = 0; /* counts the number of vectors in the list*/
166 std::strcpy(pos, str);
173 while ((c = *pos) != 0)
177 /* expect a number */
191 /* have read a number, expect ',' or '-' */
196 srenew(*list, nvecs + 1);
197 (*list)[nvecs++] = number = std::strtol(start, nullptr, 10);
210 else if (std::isdigit(c))
220 /* have read a '-' -> expect a number */
255 /* have read the number after a minus, expect ',' or ':' */
260 end_number = std::strtol(end, nullptr, 10);
261 number = std::strtol(start, nullptr, 10);
268 if (end_number <= number)
273 srenew(*list, nvecs + end_number - number + 1);
276 istep = strtol(step, nullptr, 10);
283 for (i = number; i <= end_number; i += istep)
285 (*list)[nvecs++] = i;
291 status = sSteppedRange;
294 else if (std::isdigit(c))
304 /* format error occured */
306 gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %td with char %c",
307 listname, pos - startpos, *(pos - 1));
308 /* logical error occured */
311 "Error in the list of eigenvectors for %s at pos %td: eigenvector 0 is "
313 listname, pos - startpos);
316 "Error in the list of eigenvectors for %s at pos %td: second index %d is "
317 "not bigger than %d",
318 listname, pos - startpos, end_number, number);
320 ++pos; /* read next character */
321 } /*scanner has finished */
323 /* append zero to list of eigenvectors */
324 srenew(*list, nvecs + 1);
331 write_eigvec(FILE* fp, int natoms, int eig_list[], rvec** eigvecs, int nvec, const char* grouptitle, real steps[])
333 /* eig_list is a zero-terminated list of indices into the eigvecs array.
334 eigvecs are coordinates of eigenvectors
335 grouptitle to write in the comment line
336 steps -- array with stepsizes for evLINFIX, evLINACC and evRADACC
341 while (eig_list[n++])
343 /*count selected eigenvecs*/
345 fprintf(fp, "# NUMBER OF EIGENVECTORS + %s\n %d\n", grouptitle, n - 1);
347 /* write list of eigenvector indicess */
348 for (n = 0; eig_list[n]; n++)
352 fprintf(fp, "%8d %g\n", eig_list[n], steps[n]);
356 fprintf(fp, "%8d %g\n", eig_list[n], 1.0);
361 /* dump coordinates of the selected eigenvectors */
364 for (i = 0; i < natoms; i++)
366 if (eig_list[n] > nvec)
369 "Selected eigenvector %d is higher than maximum number %d of available "
373 copy_rvec(eigvecs[eig_list[n] - 1][i], x);
374 fprintf(fp, "%8.5f %8.5f %8.5f\n", x[XX], x[YY], x[ZZ]);
381 /*enum referring to the different lists of eigenvectors*/
397 static void write_the_whole_thing(FILE* fp,
407 fprintf(fp, "#MAGIC\n %d \n#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n", MAGIC, edpars->nini,
408 int(edpars->fitmas), int(edpars->pcamas));
409 fprintf(fp, "#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n", edpars->outfrq, edpars->maxedsteps,
412 "#PRESTEPS\n %d\n#DELTA_F0\n %f\n#INIT_DELTA_F\n %f\n#TAU\n %f\n#EFL_NULL\n "
413 "%f\n#ALPHA2\n %f\n#KT\n %f\n#HARMONIC\n %d\n#CONST_FORCE_FLOODING\n %d\n",
414 edpars->presteps, edpars->flood.deltaF0, edpars->flood.deltaF, edpars->flood.tau,
415 edpars->flood.constEfl, edpars->flood.alpha2, edpars->flood.kT,
416 int(edpars->flood.bHarmonic), int(edpars->flood.bConstForce));
418 /* Average and reference positions */
419 write_t_edx(fp, edpars->sref, "NREF, XREF");
420 write_t_edx(fp, edpars->sav, "NAV, XAV");
424 write_eigvec(fp, edpars->ned, eig_listen[evMON], eigvecs, nvec, "COMPONENTS GROUP 1", nullptr);
425 write_eigvec(fp, edpars->ned, eig_listen[evLINFIX], eigvecs, nvec, "COMPONENTS GROUP 2",
426 evStepList[evLINFIX]);
427 write_eigvec(fp, edpars->ned, eig_listen[evLINACC], eigvecs, nvec, "COMPONENTS GROUP 3",
428 evStepList[evLINACC]);
429 write_eigvec(fp, edpars->ned, eig_listen[evRADFIX], eigvecs, nvec, "COMPONENTS GROUP 4",
430 evStepList[evRADFIX]);
431 write_eigvec(fp, edpars->ned, eig_listen[evRADACC], eigvecs, nvec, "COMPONENTS GROUP 5", nullptr);
432 write_eigvec(fp, edpars->ned, eig_listen[evRADCON], eigvecs, nvec, "COMPONENTS GROUP 6", nullptr);
433 write_eigvec(fp, edpars->ned, eig_listen[evFLOOD], eigvecs, nvec, "COMPONENTS GROUP 7",
434 evStepList[evFLOOD]);
437 /*Target and Origin positions */
438 write_t_edx(fp, edpars->star, "NTARGET, XTARGET");
439 write_t_edx(fp, edpars->sori, "NORIGIN, XORIGIN");
442 static int read_conffile(const char* confin, rvec** x)
446 printf("read coordnumber from file %s\n", confin);
447 read_tps_conf(confin, &top, nullptr, x, nullptr, box, FALSE);
448 printf("number of coordinates in file %d\n", top.atoms.nr);
453 static void read_eigenvalues(const int vecs[], const char* eigfile, real values[], gmx_bool bHesse, real kT, int natoms_average_struct)
458 neig = read_xvg(eigfile, &eigval, &nrow);
460 fprintf(stderr, "Read %d eigenvalues\n", neig);
461 for (i = bHesse ? 6 : 0; i < neig; i++)
463 if (eigval[1][i] < -0.001 && bHesse)
466 "WARNING: The Hessian Matrix has negative eigenvalue %f, we set it to zero (no "
467 "flooding in this direction)\n\n",
471 if (eigval[1][i] < 0)
478 for (i = 0; vecs[i]; i++)
483 "ERROR: You have chosen one of the first 6 eigenvectors of the HESSE "
484 "Matrix. That does not make sense, since they correspond to the 6 "
485 "rotational and translational degrees of freedom.\n\n");
487 values[i] = eigval[1][vecs[i] - 1] / kT;
492 for (i = 0; vecs[i]; i++)
494 /* Make sure this eigenvalue does not correspond to one of the last 6 eigenvectors of the
495 * covariance matrix. These correspond to the rotational and translational degrees of
496 * freedom and will be zero within numerical accuracy.
498 * Note that the total number of eigenvectors produced by gmx covar depends on:
499 * 1) the total number of degrees of freedom of the system (3N, with N the number of atoms)
500 * 2) the number S of independent configurations fed into gmx covar.
501 * For long trajectories with lots of frames, usually S >= 3N + 1, so that one indeed gets
502 * 3N eigenvalues (of which the last 6 will have zero eigenvalues).
503 * For S < 3N + 1, however, the covariance matrix becomes rank deficient, and the number
504 * of possible eigenvalues is just S - 1. Since in make_edi we only know N but not S, we can
505 * only warn the user if he picked one of the last 6 of 3N.
507 if (vecs[i] > (3 * natoms_average_struct - 6))
510 "ERROR: You have chosen one of the last 6 eigenvectors of the COVARIANCE "
511 "Matrix. That does not make sense, since they correspond to the 6 "
512 "rotational and translational degrees of freedom.\n\n");
514 values[i] = 1 / eigval[1][vecs[i] - 1];
518 for (i = 0; i < nrow; i++)
526 static real* scan_vecparams(const char* str, const char* par, int nvecs)
528 char f0[256], f1[256]; /*format strings adapted every pass of the loop*/
533 snew(vec_params, nvecs);
537 for (i = 0; (i < nvecs); i++)
539 std::strcpy(f1, f0); /*f0 is the format string for the "to-be-ignored" numbers*/
540 std::strcat(f1, "%lf"); /*and f1 to read the actual number in this pass of the loop*/
541 if (sscanf(str, f1, &d) != 1)
543 gmx_fatal(FARGS, "Not enough elements for %s parameter (I need %d)", par, nvecs);
546 std::strcat(f0, "%*s");
553 static void init_edx(struct edix* edx)
561 filter2edx(struct edix* edx, int nindex, int index[], int ngro, const int igro[], const rvec* x, const char* structure)
563 /* filter2edx copies coordinates from x to edx which are given in index
569 srenew(edx->x, edx->nr);
570 srenew(edx->anrs, edx->nr);
571 for (i = 0; i < nindex; i++, ix++)
573 for (pos = 0; pos < ngro - 1 && igro[pos] != index[i]; ++pos) {} /*search element in igro*/
574 if (igro[pos] != index[i])
576 gmx_fatal(FARGS, "Couldn't find atom with index %d in structure %s", index[i], structure);
578 edx->anrs[ix] = index[i];
579 copy_rvec(x[pos], edx->x[ix]);
583 static void get_structure(const t_atoms* atoms,
584 const char* IndexFile,
585 const char* StructureFile,
592 int* igro; /*index corresponding to target or origin structure*/
599 ntar = read_conffile(StructureFile, &xtar);
600 printf("Select an index group of %d elements that corresponds to the atoms in the structure "
602 ntar, StructureFile);
603 get_index(atoms, IndexFile, 1, &ngro, &igro, &grpname);
606 gmx_fatal(FARGS, "You selected an index group with %d elements instead of %d", ngro, ntar);
609 filter2edx(edx, nfit, ifit, ngro, igro, xtar, StructureFile);
611 /* If average and reference/fitting structure differ, append the average structure as well */
612 if (ifit != index) /*if fit structure is different append these coordinates, too -- don't mind duplicates*/
614 filter2edx(edx, nav, index, ngro, igro, xtar, StructureFile);
618 int gmx_make_edi(int argc, char* argv[])
621 static const char* desc[] = {
622 "[THISMODULE] generates an essential dynamics (ED) sampling input file to be used with ",
623 "[TT]mdrun[tt] based on eigenvectors of a covariance matrix ([gmx-covar]) or from a",
624 "normal modes analysis ([gmx-nmeig]).",
625 "ED sampling can be used to manipulate the position along collective coordinates",
626 "(eigenvectors) of (biological) macromolecules during a simulation. Particularly,",
627 "it may be used to enhance the sampling efficiency of MD simulations by stimulating",
628 "the system to explore new regions along these collective coordinates. A number",
629 "of different algorithms are implemented to drive the system along the eigenvectors",
630 "([TT]-linfix[tt], [TT]-linacc[tt], [TT]-radfix[tt], [TT]-radacc[tt], [TT]-radcon[tt]),",
631 "to keep the position along a certain (set of) coordinate(s) fixed ([TT]-linfix[tt]),",
632 "or to only monitor the projections of the positions onto",
633 "these coordinates ([TT]-mon[tt]).[PAR]",
635 "A. Amadei, A.B.M. Linssen, B.L. de Groot, D.M.F. van Aalten and ",
636 "H.J.C. Berendsen; An efficient method for sampling the essential subspace ",
637 "of proteins., J. Biomol. Struct. Dyn. 13:615-626 (1996)[PAR]",
638 "B.L. de Groot, A. Amadei, D.M.F. van Aalten and H.J.C. Berendsen; ",
639 "Towards an exhaustive sampling of the configurational spaces of the ",
640 "two forms of the peptide hormone guanylin,",
641 "J. Biomol. Struct. Dyn. 13 : 741-751 (1996)[PAR]",
642 "B.L. de Groot, A.Amadei, R.M. Scheek, N.A.J. van Nuland and H.J.C. Berendsen; ",
643 "An extended sampling of the configurational space of HPr from E. coli",
644 "Proteins: Struct. Funct. Gen. 26: 314-322 (1996)",
645 "[PAR]You will be prompted for one or more index groups that correspond to the ",
647 "reference structure, target positions, etc.[PAR]",
649 "[TT]-mon[tt]: monitor projections of the coordinates onto selected eigenvectors.[PAR]",
650 "[TT]-linfix[tt]: perform fixed-step linear expansion along selected eigenvectors.[PAR]",
651 "[TT]-linacc[tt]: perform acceptance linear expansion along selected eigenvectors.",
652 "(steps in the desired directions will be accepted, others will be rejected).[PAR]",
653 "[TT]-radfix[tt]: perform fixed-step radius expansion along selected eigenvectors.[PAR]",
654 "[TT]-radacc[tt]: perform acceptance radius expansion along selected eigenvectors.",
655 "(steps in the desired direction will be accepted, others will be rejected).",
656 "[BB]Note:[bb] by default the starting MD structure will be taken as origin of the first",
657 "expansion cycle for radius expansion. If [TT]-ori[tt] is specified, you will be able",
658 "to read in a structure file that defines an external origin.[PAR]",
659 "[TT]-radcon[tt]: perform acceptance radius contraction along selected eigenvectors",
660 "towards a target structure specified with [TT]-tar[tt].[PAR]",
661 "NOTE: each eigenvector can be selected only once. [PAR]",
662 "[TT]-outfrq[tt]: frequency (in steps) of writing out projections etc. to [REF].xvg[ref] ",
665 "[TT]-slope[tt]: minimal slope in acceptance radius expansion. A new expansion",
666 "cycle will be started if the spontaneous increase of the radius (in nm/step)",
667 "is less than the value specified.[PAR]",
668 "[TT]-maxedsteps[tt]: maximum number of steps per cycle in radius expansion",
669 "before a new cycle is started.[PAR]",
670 "Note on the parallel implementation: since ED sampling is a 'global' thing",
671 "(collective coordinates etc.), at least on the 'protein' side, ED sampling",
672 "is not very parallel-friendly from an implementation point of view. Because",
673 "parallel ED requires some extra communication, expect the performance to be",
674 "lower as in a free MD simulation, especially on a large number of ranks and/or",
675 "when the ED group contains a lot of atoms. [PAR]",
676 "Please also note that if your ED group contains more than a single protein,",
677 "then the [REF].tpr[ref] file must contain the correct PBC representation of the ED group.",
678 "Take a look on the initial RMSD from the reference structure, which is printed",
679 "out at the start of the simulation; if this is much higher than expected, one",
680 "of the ED molecules might be shifted by a box vector. [PAR]",
681 "All ED-related output of [TT]mdrun[tt] (specify with [TT]-eo[tt]) is written to a ",
682 "[REF].xvg[ref] file as a function of time in intervals of OUTFRQ steps.[PAR]",
683 "[BB]Note[bb] that you can impose multiple ED constraints and flooding potentials in",
684 "a single simulation (on different molecules) if several [REF].edi[ref] files were ",
685 "concatenated first. The constraints are applied in the order they appear in ",
686 "the [REF].edi[ref] file. Depending on what was specified in the [REF].edi[ref] ",
687 "input file, the output file contains for each ED dataset",
689 " * the RMSD of the fitted molecule to the reference structure (for atoms involved in ",
690 " fitting prior to calculating the ED constraints)",
691 " * projections of the positions onto selected eigenvectors",
694 "with [TT]-flood[tt], you can specify which eigenvectors are used to compute a flooding ",
696 "which will lead to extra forces expelling the structure out of the region described",
697 "by the covariance matrix. If you switch -restrain the potential is inverted and the ",
698 "structure is kept in that region.",
700 "The origin is normally the average structure stored in the [TT]eigvec.trr[tt] file.",
701 "It can be changed with [TT]-ori[tt] to an arbitrary position in configuration space.",
702 "With [TT]-tau[tt], [TT]-deltaF0[tt], and [TT]-Eflnull[tt] you control the flooding ",
703 "behaviour. Efl is the flooding strength, it is updated according to the rule of ",
704 "adaptive flooding. Tau is the time constant of adaptive flooding, high ",
705 "[GRK]tau[grk] means slow adaption (i.e. growth). ",
706 "DeltaF0 is the flooding strength you want to reach after tau ps of simulation.",
707 "To use constant Efl set [TT]-tau[tt] to zero.",
709 "[TT]-alpha[tt] is a fudge parameter to control the width of the flooding potential. A ",
710 "value of 2 has been found",
711 "to give good results for most standard cases in flooding of proteins.",
712 "[GRK]alpha[grk] basically accounts for incomplete sampling, if you sampled further the ",
713 "width of the ensemble would",
714 "increase, this is mimicked by [GRK]alpha[grk] > 1.",
715 "For restraining, [GRK]alpha[grk] < 1 can give you smaller width in the restraining ",
718 "RESTART and FLOODING:",
719 "If you want to restart a crashed flooding simulation please find the values deltaF and ",
721 "the output file and manually put them into the [REF].edi[ref] file under DELTA_F0 and ",
725 /* Save all the params in this struct and then save it in an edi file.
726 * ignoring fields nmass,massnrs,mass,tmass,nfit,fitnrs,edo
728 static t_edipar edi_params;
732 evStepNr = evRADFIX + 1
734 static const char* evSelections[evNr] = { nullptr, nullptr, nullptr, nullptr, nullptr, nullptr };
735 static const char* evOptions[evNr] = { "-linfix", "-linacc", "-flood", "-radfix",
736 "-radacc", "-radcon", "-mon" };
737 static const char* evParams[evStepNr] = { nullptr, nullptr };
738 static const char* evStepOptions[evStepNr] = { "-linstep", "-accdir", "-not_used", "-radstep" };
739 static const char* ConstForceStr;
740 static real* evStepList[evStepNr];
741 static real radstep = 0.0;
742 static real deltaF0 = 150;
743 static real deltaF = 0;
744 static real tau = .1;
745 static real constEfl = 0.0;
746 static real alpha = 1;
747 static int eqSteps = 0;
748 static int* listen[evNr];
749 static real T = 300.0;
750 const real kB = 2.5 / 300.0; /* k_boltzmann in MD units */
751 static gmx_bool bRestrain = FALSE;
752 static gmx_bool bHesse = FALSE;
753 static gmx_bool bHarmonic = FALSE;
758 { &evSelections[evMON] },
759 "Indices of eigenvectors for projections of x (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 "
764 { &evSelections[0] },
765 "Indices of eigenvectors for fixed increment linear sampling" },
769 { &evSelections[1] },
770 "Indices of eigenvectors for acceptance linear sampling" },
774 { &evSelections[3] },
775 "Indices of eigenvectors for fixed increment radius expansion" },
779 { &evSelections[4] },
780 "Indices of eigenvectors for acceptance radius expansion" },
784 { &evSelections[5] },
785 "Indices of eigenvectors for acceptance radius contraction" },
786 { "-flood", FALSE, etSTR, { &evSelections[2] }, "Indices of eigenvectors for flooding" },
790 { &edi_params.outfrq },
791 "Frequency (in steps) of writing output in [REF].xvg[ref] file" },
795 { &edi_params.slope },
796 "Minimal slope in acceptance radius expansion" },
801 "Stepsizes (nm/step) for fixed increment linear sampling (put in quotes! \"1.0 2.3 5.1 "
807 "Directions for acceptance linear sampling - only sign counts! (put in quotes! \"-1 +1 "
813 "Stepsize (nm/step) for fixed increment radius expansion" },
817 { &edi_params.maxedsteps },
818 "Maximum number of steps per cycle" },
823 "Number of steps to run without any perturbations " },
824 { "-deltaF0", FALSE, etREAL, { &deltaF0 }, "Target destabilization energy for flooding" },
829 "Start deltaF with this parameter - default 0, nonzero values only needed for restart" },
834 "Coupling constant for adaption of flooding strength according to deltaF0, 0 = infinity "
835 "i.e. constant flooding strength" },
840 "The starting value of the flooding strength. The flooding strength is updated "
841 "according to the adaptive flooding scheme. For a constant flooding strength use "
842 "[TT]-tau[tt] 0. " },
847 "T is temperature, the value is needed if you want to do flooding " },
852 "Scale width of gaussian flooding potential with alpha^2 " },
857 "Use the flooding potential with inverted sign -> effects as quasiharmonic restraining "
863 "The eigenvectors and eigenvalues are from a Hessian matrix" },
868 "The eigenvalues are interpreted as spring constant" },
873 "Constant force flooding: manually set the forces for the eigenvectors selected with "
875 "(put in quotes! \"1.0 2.3 5.1 -3.1\"). No other flooding parameters are needed when "
876 "specifying the forces directly." }
878 #define NPA asize(pa)
881 int nvec1, *eignr1 = nullptr;
882 rvec * xav1, **eigvec1 = nullptr;
883 t_atoms* atoms = nullptr;
884 int nav; /* Number of atoms in the average structure */
886 const char* indexfile;
889 int nfit; /* Number of atoms in the reference/fit structure */
890 int ev_class; /* parameter _class i.e. evMON, evRADFIX etc. */
892 real* eigval1 = nullptr; /* in V3.3 this is parameter of read_eigenvectors */
895 const char* TargetFile;
896 const char* OriginFile;
897 const char* EigvecFile;
899 gmx_output_env_t* oenv;
901 /*to read topology file*/
908 t_filenm fnm[] = { { efTRN, "-f", "eigenvec", ffREAD }, { efXVG, "-eig", "eigenval", ffOPTRD },
909 { efTPS, nullptr, nullptr, ffREAD }, { efNDX, nullptr, nullptr, ffOPTRD },
910 { efSTX, "-tar", "target", ffOPTRD }, { efSTX, "-ori", "origin", ffOPTRD },
911 { efEDI, "-o", "sam", ffWRITE } };
912 #define NFILE asize(fnm)
913 edi_params.outfrq = 100;
914 edi_params.slope = 0.0;
915 edi_params.maxedsteps = 0;
916 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, NPA, pa, asize(desc), desc, 0, nullptr, &oenv))
921 indexfile = ftp2fn_null(efNDX, NFILE, fnm);
922 EdiFile = ftp2fn(efEDI, NFILE, fnm);
923 TargetFile = opt2fn_null("-tar", NFILE, fnm);
924 OriginFile = opt2fn_null("-ori", NFILE, fnm);
927 for (ev_class = 0; ev_class < evNr; ++ev_class)
929 if (opt2parg_bSet(evOptions[ev_class], NPA, pa))
931 /*get list of eigenvectors*/
932 nvecs = sscan_list(&(listen[ev_class]), opt2parg_str(evOptions[ev_class], NPA, pa),
933 evOptions[ev_class]);
934 if (ev_class < evStepNr - 2)
936 /*if apropriate get list of stepsizes for these eigenvectors*/
937 if (opt2parg_bSet(evStepOptions[ev_class], NPA, pa))
939 evStepList[ev_class] = scan_vecparams(opt2parg_str(evStepOptions[ev_class], NPA, pa),
940 evStepOptions[ev_class], nvecs);
942 else /*if list is not given fill with zeros */
944 snew(evStepList[ev_class], nvecs);
945 for (i = 0; i < nvecs; i++)
947 evStepList[ev_class][i] = 0.0;
951 else if (ev_class == evRADFIX)
953 snew(evStepList[ev_class], nvecs);
954 for (i = 0; i < nvecs; i++)
956 evStepList[ev_class][i] = radstep;
959 else if (ev_class == evFLOOD)
961 snew(evStepList[ev_class], nvecs);
963 /* Are we doing constant force flooding? In that case, we read in
964 * the fproj values from the command line */
965 if (opt2parg_bSet("-constF", NPA, pa))
967 evStepList[ev_class] =
968 scan_vecparams(opt2parg_str("-constF", NPA, pa), "-constF", nvecs);
973 } /*to avoid ambiguity */
975 else /* if there are no eigenvectors for this option set list to zero */
977 listen[ev_class] = nullptr;
978 snew(listen[ev_class], 1);
979 listen[ev_class][0] = 0;
983 /* print the interpreted list of eigenvectors - to give some feedback*/
984 for (ev_class = 0; ev_class < evNr; ++ev_class)
986 printf("Eigenvector list %7s consists of the indices: ", evOptions[ev_class]);
988 while (listen[ev_class][i])
990 printf("%d ", listen[ev_class][i++]);
995 EigvecFile = opt2fn("-f", NFILE, fnm);
997 /*read eigenvectors from eigvec.trr*/
998 read_eigenvectors(EigvecFile, &nav, &bFit1, &xref1, &edi_params.fitmas, &xav1,
999 &edi_params.pcamas, &nvec1, &eignr1, &eigvec1, &eigval1);
1001 read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, topbox, false);
1005 printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n", nav);
1006 get_index(atoms, indexfile, 1, &i, &index, &grpname); /*if indexfile != NULL parameter 'atoms' is ignored */
1009 gmx_fatal(FARGS, "you selected a group with %d elements instead of %d", i, nav);
1014 if (xref1 == nullptr)
1018 /* if g_covar used different coordinate groups to fit and to do the PCA */
1019 printf("\nNote: the structure in %s should be the same\n"
1020 " as the one used for the fit in g_covar\n",
1021 ftp2fn(efTPS, NFILE, fnm));
1022 printf("\nSelect the index group that was used for the least squares fit in g_covar\n");
1026 printf("\nNote: Apparently no fitting was done in g_covar.\n"
1027 " However, you need to select a reference group for fitting in mdrun\n");
1029 get_index(atoms, indexfile, 1, &nfit, &ifit, &grpname);
1031 for (i = 0; i < nfit; i++)
1033 copy_rvec(xtop[ifit[i]], xref1[i]);
1042 if (opt2parg_bSet("-constF", NPA, pa))
1044 /* Constant force flooding is special: Most of the normal flooding
1045 * options are not needed. */
1046 edi_params.flood.bConstForce = TRUE;
1050 /* For normal flooding read eigenvalues and store them in evSteplist[evFLOOD] */
1052 if (listen[evFLOOD][0] != 0)
1054 read_eigenvalues(listen[evFLOOD], opt2fn("-eig", NFILE, fnm), evStepList[evFLOOD],
1055 bHesse, kB * T, nav);
1058 edi_params.flood.tau = tau;
1059 edi_params.flood.deltaF0 = deltaF0;
1060 edi_params.flood.deltaF = deltaF;
1061 edi_params.presteps = eqSteps;
1062 edi_params.flood.kT = kB * T;
1063 edi_params.flood.bHarmonic = bHarmonic;
1066 /* Trick: invert sign of Efl and alpha2 then this will give the same sign in the exponential and inverted sign outside */
1067 edi_params.flood.constEfl = -constEfl;
1068 edi_params.flood.alpha2 = -gmx::square(alpha);
1072 edi_params.flood.constEfl = constEfl;
1073 edi_params.flood.alpha2 = gmx::square(alpha);
1077 edi_params.ned = nav;
1079 /*number of system atoms */
1080 edi_params.nini = atoms->nr;
1083 /*store reference and average structure in edi_params*/
1084 make_t_edx(&edi_params.sref, nfit, xref1, ifit);
1085 make_t_edx(&edi_params.sav, nav, xav1, index);
1088 /* Store target positions in edi_params */
1089 if (opt2bSet("-tar", NFILE, fnm))
1091 if (0 != listen[evFLOOD][0])
1094 "\nNote: Providing a TARGET structure has no effect when using flooding.\n"
1095 " You may want to use -ori to define the flooding potential center.\n\n");
1097 get_structure(atoms, indexfile, TargetFile, &edi_params.star, nfit, ifit, nav, index);
1101 make_t_edx(&edi_params.star, 0, nullptr, index);
1104 /* Store origin positions */
1105 if (opt2bSet("-ori", NFILE, fnm))
1107 get_structure(atoms, indexfile, OriginFile, &edi_params.sori, nfit, ifit, nav, index);
1111 make_t_edx(&edi_params.sori, 0, nullptr, index);
1114 /* Write edi-file */
1115 write_the_whole_thing(gmx_ffopen(EdiFile, "w"), &edi_params, eigvec1, nvec1, listen, evStepList);