3 * This source code is part of
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11 * The make_edi program was generously contributed by Oliver Lange, based
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48 #include "gmx_fatal.h"
71 gmx_bool bConstForce; /* Do constant force flooding instead of
72 evaluating a flooding potential */
81 /* This type is for the average, reference, target, and origin structure */
84 int nr; /* number of atoms this structure contains */
85 int *anrs; /* atom index numbers */
86 rvec *x; /* positions */
87 real *sqrtm; /* sqrt of the masses used for mass-
88 * weighting of analysis */
94 int nini; /* total Nr of atoms */
95 gmx_bool fitmas; /* true if trans fit with cm */
96 gmx_bool pcamas; /* true if mass-weighted PCA */
97 int presteps; /* number of steps to run without any
98 * perturbations ... just monitoring */
99 int outfrq; /* freq (in steps) of writing to edo */
100 int maxedsteps; /* max nr of steps per cycle */
101 struct edix sref; /* reference positions, to these fitting
103 struct edix sav; /* average positions */
104 struct edix star; /* target positions */
105 struct edix sori; /* origin positions */
106 real slope; /* minimal slope in acceptance radexp */
107 int ned; /* Nr of atoms in essdyn buffer */
108 t_edflood flood; /* parameters especially for flooding */
113 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) {
120 /*here we copy only the pointers into the t_edx struct
121 no data is copied and edx.box is ignored */
123 fprintf(fp,"#%s \n %d \n",comment,edx.nr);
124 for (i=0;i<edx.nr;i++) {
125 fprintf(fp,"%d %f %f %f\n",(edx.anrs)[i]+1,(edx.x)[i][XX],(edx.x)[i][YY],(edx.x)[i][ZZ]);
129 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 */
144 enum { sBefore, sNumber, sMinus, sRange, sZero, sSmaller, sError, sSteppedRange };
146 int status=sBefore; /*status of the deterministic automat to scan str */
150 char *start=NULL; /*holds the string of the number behind a ','*/
151 char *end=NULL; /*holds the string of the number behind a '-' */
153 int nvecs=0; /* counts the number of vectors in the list*/
165 while ((c=*pos)!=0) {
167 /* expect a number */
168 case sBefore: if (isdigit(c)) {
172 } else status=sError; break;
174 /* have read a number, expect ',' or '-' */
175 case sNumber: if (c==',') {
177 srenew(*list,nvecs+1);
178 (*list)[nvecs++]=number=strtol(start,NULL,10);
183 } else if (c=='-') { status=sMinus; break; }
184 else if (isdigit(c)) break;
185 else status=sError; break;
187 /* have read a '-' -> expect a number */
191 status=sRange; break;
192 } else status=sError; break;
197 status=sError; break;
202 } else status=sError; break;
204 /* have read the number after a minus, expect ',' or ':' */
208 end_number=strtol(end,NULL,10);
209 number=strtol(start,NULL,10);
214 if (end_number<=number) {
215 status=sSmaller; break;
217 srenew(*list,nvecs+end_number-number+1);
219 istep=strtol(step,NULL,10);
222 for (i=number;i<=end_number;i+=istep)
226 status = sSteppedRange;
228 } else if (isdigit(c)) break; else status=sError; break;
230 /* format error occured */
232 gmx_fatal(FARGS,"Error in the list of eigenvectors for %s at pos %d with char %c",listname,pos-startpos,*(pos-1));
234 /* logical error occured */
236 gmx_fatal(FARGS,"Error in the list of eigenvectors for %s at pos %d: eigenvector 0 is not valid",listname,pos-startpos);
239 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);
242 ++pos; /* read next character */
243 } /*scanner has finished */
245 /* append zero to list of eigenvectors */
246 srenew(*list,nvecs+1);
252 void write_eigvec(FILE* fp, int natoms, int eig_list[], rvec** eigvecs,int nvec, const char *grouptitle,real steps[]) {
253 /* eig_list is a zero-terminated list of indices into the eigvecs array.
254 eigvecs are coordinates of eigenvectors
255 grouptitle to write in the comment line
256 steps -- array with stepsizes for evLINFIX, evLINACC and evRADACC
261 while (eig_list[n++]); /*count selected eigenvecs*/
263 fprintf(fp,"# NUMBER OF EIGENVECTORS + %s\n %d\n",grouptitle,n-1);
265 /* write list of eigenvector indicess */
266 for(n=0;eig_list[n];n++) {
268 fprintf(fp,"%8d %g\n",eig_list[n],steps[n]);
270 fprintf(fp,"%8d %g\n",eig_list[n],1.0);
274 /* dump coordinates of the selected eigenvectors */
275 while (eig_list[n]) {
277 for (i=0; i<natoms; i++) {
278 if (eig_list[n]>nvec)
279 gmx_fatal(FARGS,"Selected eigenvector %d is higher than maximum number %d of available eigenvectors",eig_list[n],nvec);
280 copy_rvec(eigvecs[eig_list[n]-1][i],x);
282 fprintf(fp,"%8.5f %8.5f %8.5f\n",x[XX],x[YY],x[ZZ]);
289 /*enum referring to the different lists of eigenvectors*/
290 enum { evLINFIX, evLINACC, evFLOOD, evRADFIX, evRADACC, evRADCON , evMON, evNr };
295 void write_the_whole_thing(FILE* fp, t_edipar *edpars, rvec** eigvecs,
296 int nvec, int *eig_listen[], real* evStepList[])
301 fprintf(fp,"#MAGIC\n %d \n#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n",
302 MAGIC,edpars->nini,edpars->fitmas,edpars->pcamas);
303 fprintf(fp,"#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n",
304 edpars->outfrq,edpars->maxedsteps,edpars->slope);
305 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",
306 edpars->presteps,edpars->flood.deltaF0,edpars->flood.deltaF,edpars->flood.tau,edpars->flood.constEfl,
307 edpars->flood.alpha2,edpars->flood.kT,edpars->flood.bHarmonic,edpars->flood.bConstForce);
309 /* Average and reference positions */
310 write_t_edx(fp,edpars->sref,"NREF, XREF");
311 write_t_edx(fp,edpars->sav,"NAV, XAV");
315 write_eigvec(fp, edpars->ned, eig_listen[evMON],eigvecs,nvec,"COMPONENTS GROUP 1",NULL);
316 write_eigvec(fp, edpars->ned, eig_listen[evLINFIX],eigvecs,nvec,"COMPONENTS GROUP 2",evStepList[evLINFIX]);
317 write_eigvec(fp, edpars->ned, eig_listen[evLINACC],eigvecs,nvec,"COMPONENTS GROUP 3",evStepList[evLINACC]);
318 write_eigvec(fp, edpars->ned, eig_listen[evRADFIX],eigvecs,nvec,"COMPONENTS GROUP 4",evStepList[evRADFIX]);
319 write_eigvec(fp, edpars->ned, eig_listen[evRADACC],eigvecs,nvec,"COMPONENTS GROUP 5",NULL);
320 write_eigvec(fp, edpars->ned, eig_listen[evRADCON],eigvecs,nvec,"COMPONENTS GROUP 6",NULL);
321 write_eigvec(fp, edpars->ned, eig_listen[evFLOOD],eigvecs,nvec,"COMPONENTS GROUP 7",evStepList[evFLOOD]);
324 /*Target and Origin positions */
325 write_t_edx(fp,edpars->star,"NTARGET, XTARGET");
326 write_t_edx(fp,edpars->sori,"NORIGIN, XORIGIN");
329 int read_conffile(const char *confin,char *title,rvec *x[])
331 /* read coordinates out of STX file */
335 printf("read coordnumber from file %s\n",confin);
336 get_stx_coordnum(confin,&natoms);
337 printf("number of coordinates in file %d\n",natoms);
338 /* if (natoms != ncoords)
339 gmx_fatal(FARGS,"number of coordinates in coordinate file (%s, %d)\n"
340 " does not match topology (= %d)",
341 confin,natoms,ncoords);
343 /* make space for coordinates and velocities */
344 init_t_atoms(&confat,natoms,FALSE);
346 read_stx_conf(confin,title,&confat,*x,NULL,NULL,box);
351 void read_eigenvalues(int vecs[],const char *eigfile, real values[],
352 gmx_bool bHesse, real kT)
357 neig = read_xvg(eigfile,&eigval,&nrow);
359 fprintf(stderr,"Read %d eigenvalues\n",neig);
360 for(i=bHesse ? 6 : 0 ; i<neig; i++) {
361 if (eigval[1][i] < -0.001 && bHesse)
363 "WARNING: The Hessian Matrix has negative eigenvalue %f, we set it to zero (no flooding in this direction)\n\n",eigval[1][i]);
365 if (eigval[1][i] < 0)
369 for (i=0; vecs[i]; i++) {
371 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");
372 values[i]=eigval[1][vecs[i]-1]/kT;
375 for (i=0; vecs[i]; i++) {
376 if (vecs[i]>(neig-6))
377 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");
378 values[i]=1/eigval[1][vecs[i]-1];
381 for (i=0; i<nrow; i++)
387 static real *scan_vecparams(const char *str,const char * par, int nvecs)
389 char f0[256],f1[256]; /*format strings adapted every pass of the loop*/
394 snew(vec_params,nvecs);
397 for(i=0; (i<nvecs); i++) {
398 strcpy(f1,f0); /*f0 is the format string for the "to-be-ignored" numbers*/
399 strcat(f1,"%lf"); /*and f1 to read the actual number in this pass of the loop*/
400 if (sscanf(str,f1,&d) != 1)
401 gmx_fatal(FARGS,"Not enough elements for %s parameter (I need %d)",par,nvecs);
411 void init_edx(struct edix *edx) {
417 void filter2edx(struct edix *edx,int nindex, atom_id index[],int ngro,
418 atom_id igro[],rvec *x,const char* structure)
420 /* filter2edx copies coordinates from x to edx which are given in index
426 srenew(edx->x,edx->nr);
427 srenew(edx->anrs,edx->nr);
428 for (i=0;i<nindex;i++,ix++) {
429 for (pos=0; pos<ngro-1 && igro[pos]!=index[i] ; ++pos) {}; /*search element in igro*/
430 if (igro[pos]!=index[i])
431 gmx_fatal(FARGS,"Couldn't find atom with index %d in structure %s",index[i],structure);
432 edx->anrs[ix]=index[i];
433 copy_rvec(x[pos],edx->x[ix]);
437 void get_structure(t_atoms *atoms,const char *IndexFile,
438 const char *StructureFile,struct edix *edx,int nfit,
439 atom_id ifit[],int nav, atom_id index[])
441 atom_id *igro; /*index corresponding to target or origin structure*/
449 ntar=read_conffile(StructureFile,title,&xtar);
450 printf("Select an index group of %d elements that corresponds to the atoms in the structure file %s\n",
452 get_index(atoms,IndexFile,1,&ngro,&igro,&grpname);
454 gmx_fatal(FARGS,"You selected an index group with %d elements instead of %d",ngro,ntar);
456 filter2edx(edx,nfit,ifit,ngro,igro,xtar,StructureFile);
458 /* If average and reference/fitting structure differ, append the average structure as well */
459 if (ifit!=index) /*if fit structure is different append these coordinates, too -- don't mind duplicates*/
460 filter2edx(edx,nav,index,ngro,igro,xtar,StructureFile);
463 int gmx_make_edi(int argc,char *argv[])
466 static const char *desc[] = {
467 "[TT]make_edi[tt] generates an essential dynamics (ED) sampling input file to be used with [TT]mdrun[tt]",
468 "based on eigenvectors of a covariance matrix ([TT]g_covar[tt]) or from a",
469 "normal modes anaysis ([TT]g_nmeig[tt]).",
470 "ED sampling can be used to manipulate the position along collective coordinates",
471 "(eigenvectors) of (biological) macromolecules during a simulation. Particularly,",
472 "it may be used to enhance the sampling efficiency of MD simulations by stimulating",
473 "the system to explore new regions along these collective coordinates. A number",
474 "of different algorithms are implemented to drive the system along the eigenvectors",
475 "([TT]-linfix[tt], [TT]-linacc[tt], [TT]-radfix[tt], [TT]-radacc[tt], [TT]-radcon[tt]),",
476 "to keep the position along a certain (set of) coordinate(s) fixed ([TT]-linfix[tt]),",
477 "or to only monitor the projections of the positions onto",
478 "these coordinates ([TT]-mon[tt]).[PAR]",
480 "A. Amadei, A.B.M. Linssen, B.L. de Groot, D.M.F. van Aalten and ",
481 "H.J.C. Berendsen; An efficient method for sampling the essential subspace ",
482 "of proteins., J. Biomol. Struct. Dyn. 13:615-626 (1996)[BR]",
483 "B.L. de Groot, A. Amadei, D.M.F. van Aalten and H.J.C. Berendsen; ",
484 "Towards an exhaustive sampling of the configurational spaces of the ",
485 "two forms of the peptide hormone guanylin,",
486 "J. Biomol. Struct. Dyn. 13 : 741-751 (1996)[BR]",
487 "B.L. de Groot, A.Amadei, R.M. Scheek, N.A.J. van Nuland and H.J.C. Berendsen; ",
488 "An extended sampling of the configurational space of HPr from E. coli",
489 "Proteins: Struct. Funct. Gen. 26: 314-322 (1996)",
490 "[PAR]You will be prompted for one or more index groups that correspond to the eigenvectors,",
491 "reference structure, target positions, etc.[PAR]",
493 "[TT]-mon[tt]: monitor projections of the coordinates onto selected eigenvectors.[PAR]",
494 "[TT]-linfix[tt]: perform fixed-step linear expansion along selected eigenvectors.[PAR]",
495 "[TT]-linacc[tt]: perform acceptance linear expansion along selected eigenvectors.",
496 "(steps in the desired directions will be accepted, others will be rejected).[PAR]",
497 "[TT]-radfix[tt]: perform fixed-step radius expansion along selected eigenvectors.[PAR]",
498 "[TT]-radacc[tt]: perform acceptance radius expansion along selected eigenvectors.",
499 "(steps in the desired direction will be accepted, others will be rejected).",
500 "[BB]Note:[bb] by default the starting MD structure will be taken as origin of the first",
501 "expansion cycle for radius expansion. If [TT]-ori[tt] is specified, you will be able",
502 "to read in a structure file that defines an external origin.[PAR]",
503 "[TT]-radcon[tt]: perform acceptance radius contraction along selected eigenvectors",
504 "towards a target structure specified with [TT]-tar[tt].[PAR]",
505 "NOTE: each eigenvector can be selected only once. [PAR]",
506 "[TT]-outfrq[tt]: frequency (in steps) of writing out projections etc. to [TT].edo[tt] file[PAR]",
507 "[TT]-slope[tt]: minimal slope in acceptance radius expansion. A new expansion",
508 "cycle will be started if the spontaneous increase of the radius (in nm/step)",
509 "is less than the value specified.[PAR]",
510 "[TT]-maxedsteps[tt]: maximum number of steps per cycle in radius expansion",
511 "before a new cycle is started.[PAR]",
512 "Note on the parallel implementation: since ED sampling is a 'global' thing",
513 "(collective coordinates etc.), at least on the 'protein' side, ED sampling",
514 "is not very parallel-friendly from an implentation point of view. Because",
515 "parallel ED requires some extra communication, expect the performance to be",
516 "lower as in a free MD simulation, especially on a large number of nodes. [PAR]",
517 "All output of [TT]mdrun[tt] (specify with [TT]-eo[tt]) is written to a .edo file. In the output",
518 "file, per OUTFRQ step the following information is present: [PAR]",
519 "[TT]*[tt] the step number[BR]",
520 "[TT]*[tt] the number of the ED dataset. ([BB]Note[bb] that you can impose multiple ED constraints in",
521 "a single simulation (on different molecules) if several [TT].edi[tt] files were concatenated",
522 "first. The constraints are applied in the order they appear in the [TT].edi[tt] file.) [BR]",
523 "[TT]*[tt] RMSD (for atoms involved in fitting prior to calculating the ED constraints)[BR]",
524 "* projections of the positions onto selected eigenvectors[BR]",
527 "with [TT]-flood[tt], you can specify which eigenvectors are used to compute a flooding potential,",
528 "which will lead to extra forces expelling the structure out of the region described",
529 "by the covariance matrix. If you switch -restrain the potential is inverted and the structure",
530 "is kept in that region.",
532 "The origin is normally the average structure stored in the [TT]eigvec.trr[tt] file.",
533 "It can be changed with [TT]-ori[tt] to an arbitrary position in configurational space.",
534 "With [TT]-tau[tt], [TT]-deltaF0[tt], and [TT]-Eflnull[tt] you control the flooding behaviour.",
535 "Efl is the flooding strength, it is updated according to the rule of adaptive flooding.",
536 "Tau is the time constant of adaptive flooding, high [GRK]tau[grk] means slow adaption (i.e. growth). ",
537 "DeltaF0 is the flooding strength you want to reach after tau ps of simulation.",
538 "To use constant Efl set [TT]-tau[tt] to zero.",
540 "[TT]-alpha[tt] is a fudge parameter to control the width of the flooding potential. A value of 2 has been found",
541 "to give good results for most standard cases in flooding of proteins.",
542 "[GRK]alpha[grk] basically accounts for incomplete sampling, if you sampled further the width of the ensemble would",
543 "increase, this is mimicked by [GRK]alpha[grk] > 1.",
544 "For restraining, [GRK]alpha[grk] < 1 can give you smaller width in the restraining potential.",
546 "RESTART and FLOODING:",
547 "If you want to restart a crashed flooding simulation please find the values deltaF and Efl in",
548 "the output file and manually put them into the [TT].edi[tt] file under DELTA_F0 and EFL_NULL."
551 /* Save all the params in this struct and then save it in an edi file.
552 * ignoring fields nmass,massnrs,mass,tmass,nfit,fitnrs,edo
554 static t_edipar edi_params;
556 enum { evStepNr = evRADFIX + 1};
557 static const char* evSelections[evNr]= {NULL,NULL,NULL,NULL,NULL,NULL};
558 static const char* evOptions[evNr] = {"-linfix","-linacc","-flood","-radfix","-radacc","-radcon","-mon"};
559 static const char* evParams[evStepNr] ={NULL,NULL};
560 static const char* evStepOptions[evStepNr] = {"-linstep","-accdir","-not_used","-radstep"};
561 static const char* ConstForceStr;
562 static real* evStepList[evStepNr];
563 static real radfix=0.0;
564 static real deltaF0=150;
565 static real deltaF=0;
567 static real constEfl=0.0;
569 static int eqSteps=0;
570 static int* listen[evNr];
572 const real kB = 2.5 / 300.0; /* k_boltzmann in MD units */
573 static gmx_bool bRestrain = FALSE;
574 static gmx_bool bHesse=FALSE;
575 static gmx_bool bHarmonic=FALSE;
577 { "-mon", FALSE, etSTR, {&evSelections[evMON]},
578 "Indices of eigenvectors for projections of x (e.g. 1,2-5,9) or 1-100:10 means 1 11 21 31 ... 91" },
579 { "-linfix", FALSE, etSTR, {&evSelections[0]},
580 "Indices of eigenvectors for fixed increment linear sampling" },
581 { "-linacc", FALSE, etSTR, {&evSelections[1]},
582 "Indices of eigenvectors for acceptance linear sampling" },
583 { "-radfix", FALSE, etSTR, {&evSelections[3]},
584 "Indices of eigenvectors for fixed increment radius expansion" },
585 { "-radacc", FALSE, etSTR, {&evSelections[4]},
586 "Indices of eigenvectors for acceptance radius expansion" },
587 { "-radcon", FALSE, etSTR, {&evSelections[5]},
588 "Indices of eigenvectors for acceptance radius contraction" },
589 { "-flood", FALSE, etSTR, {&evSelections[2]},
590 "Indices of eigenvectors for flooding"},
591 { "-outfrq", FALSE, etINT, {&edi_params.outfrq},
592 "Freqency (in steps) of writing output in [TT].edo[tt] file" },
593 { "-slope", FALSE, etREAL, { &edi_params.slope},
594 "Minimal slope in acceptance radius expansion"},
595 { "-linstep", FALSE, etSTR, {&evParams[0]},
596 "Stepsizes (nm/step) for fixed increment linear sampling (put in quotes! \"1.0 2.3 5.1 -3.1\")"},
597 { "-accdir", FALSE, etSTR, {&evParams[1]},
598 "Directions for acceptance linear sampling - only sign counts! (put in quotes! \"-1 +1 -1.1\")"},
599 { "-radstep", FALSE, etREAL, {&radfix},
600 "Stepsize (nm/step) for fixed increment radius expansion"},
601 { "-maxedsteps", FALSE, etINT, {&edi_params.maxedsteps},
602 "Maximum number of steps per cycle" },
603 { "-eqsteps", FALSE, etINT, {&eqSteps},
604 "Number of steps to run without any perturbations "},
605 { "-deltaF0", FALSE,etREAL, {&deltaF0},
606 "Target destabilization energy for flooding"},
607 { "-deltaF", FALSE, etREAL, {&deltaF},
608 "Start deltaF with this parameter - default 0, nonzero values only needed for restart"},
609 { "-tau", FALSE, etREAL, {&tau},
610 "Coupling constant for adaption of flooding strength according to deltaF0, 0 = infinity i.e. constant flooding strength"},
611 { "-Eflnull", FALSE, etREAL, {&constEfl},
612 "The starting value of the flooding strength. The flooding strength is updated "
613 "according to the adaptive flooding scheme. For a constant flooding strength use [TT]-tau[tt] 0. "},
614 { "-T", FALSE, etREAL, {&T},
615 "T is temperature, the value is needed if you want to do flooding "},
616 { "-alpha",FALSE,etREAL,{&alpha},
617 "Scale width of gaussian flooding potential with alpha^2 "},
618 { "-restrain",FALSE, etBOOL, {&bRestrain},
619 "Use the flooding potential with inverted sign -> effects as quasiharmonic restraining potential"},
620 { "-hessian",FALSE, etBOOL, {&bHesse},
621 "The eigenvectors and eigenvalues are from a Hessian matrix"},
622 { "-harmonic",FALSE, etBOOL, {&bHarmonic},
623 "The eigenvalues are interpreted as spring constant"},
624 { "-constF", FALSE, etSTR, {&ConstForceStr},
625 "Constant force flooding: manually set the forces for the eigenvectors selected with -flood "
626 "(put in quotes! \"1.0 2.3 5.1 -3.1\"). No other flooding parameters are needed when specifying the forces directly."}
628 #define NPA asize(pa)
631 int nvec1,*eignr1=NULL;
632 rvec *xav1,**eigvec1=NULL;
634 int nav; /* Number of atoms in the average structure */
636 const char *indexfile;
638 atom_id *index,*ifit;
639 int nfit; /* Number of atoms in the reference/fit structure */
640 int ev_class; /* parameter _class i.e. evMON, evRADFIX etc. */
642 real *eigval1=NULL; /* in V3.3 this is parameter of read_eigenvectors */
645 const char *TargetFile;
646 const char *OriginFile;
647 const char *EigvecFile;
651 /*to read topology file*/
657 gmx_bool bTop, bFit1;
660 { efTRN, "-f", "eigenvec", ffREAD },
661 { efXVG, "-eig", "eigenval", ffOPTRD },
662 { efTPS, NULL, NULL, ffREAD },
663 { efNDX, NULL, NULL, ffOPTRD },
664 { efSTX, "-tar", "target", ffOPTRD},
665 { efSTX, "-ori", "origin", ffOPTRD},
666 { efEDI, "-o", "sam", ffWRITE }
668 #define NFILE asize(fnm)
669 edi_params.outfrq=100; edi_params.slope=0.0; edi_params.maxedsteps=0;
670 CopyRight(stderr,argv[0]);
671 parse_common_args(&argc,argv, 0 ,
672 NFILE,fnm,NPA,pa,asize(desc),desc,0,NULL,&oenv);
674 indexfile=ftp2fn_null(efNDX,NFILE,fnm);
675 EdiFile=ftp2fn(efEDI,NFILE,fnm);
676 TargetFile = opt2fn_null("-tar",NFILE,fnm);
677 OriginFile = opt2fn_null("-ori",NFILE,fnm);
680 for (ev_class=0; ev_class<evNr; ++ev_class) {
681 if (opt2parg_bSet(evOptions[ev_class],NPA,pa)) {
682 /*get list of eigenvectors*/
683 nvecs=sscan_list(&(listen[ev_class]),opt2parg_str(evOptions[ev_class],NPA,pa),evOptions[ev_class]);
684 if (ev_class<evStepNr-2) {
685 /*if apropriate get list of stepsizes for these eigenvectors*/
686 if (opt2parg_bSet(evStepOptions[ev_class],NPA,pa))
687 evStepList[ev_class]=
688 scan_vecparams(opt2parg_str(evStepOptions[ev_class],NPA,pa),evStepOptions[ev_class],nvecs);
689 else { /*if list is not given fill with zeros */
690 snew(evStepList[ev_class],nvecs);
691 for (i=0; i<nvecs; i++)
692 evStepList[ev_class][i]=0.0;
694 } else if (ev_class == evRADFIX && opt2parg_bSet(evStepOptions[ev_class],NPA,pa)) {
695 snew(evStepList[ev_class],nvecs);
696 for (i=0; i<nvecs; i++)
697 evStepList[ev_class][i]=radfix;
698 } else if (ev_class == evFLOOD) {
699 snew(evStepList[ev_class],nvecs);
701 /* Are we doing constant force flooding? In that case, we read in
702 * the fproj values from the command line */
703 if (opt2parg_bSet("-constF", NPA, pa))
705 evStepList[ev_class] = scan_vecparams(opt2parg_str("-constF",NPA,pa),"-constF",nvecs);
707 } else {}; /*to avoid ambiguity */
708 } else { /* if there are no eigenvectors for this option set list to zero */
709 listen[ev_class]=NULL;
710 snew(listen[ev_class],1);
711 listen[ev_class][0]=0;
715 /* print the interpreted list of eigenvectors - to give some feedback*/
716 for (ev_class=0; ev_class<evNr; ++ev_class) {
717 printf("Eigenvector list %7s consists of the indices: ",evOptions[ev_class]);
719 while(listen[ev_class][i])
720 printf("%d ",listen[ev_class][i++]);
725 EigvecFile=opt2fn("-f",NFILE,fnm);
727 /*read eigenvectors from eigvec.trr*/
728 read_eigenvectors(EigvecFile,&nav,&bFit1,
729 &xref1,&edi_params.fitmas,&xav1,&edi_params.pcamas,&nvec1,&eignr1,&eigvec1,&eigval1);
731 bTop=read_tps_conf(ftp2fn(efTPS,NFILE,fnm),
732 title,&top,&ePBC,&xtop,NULL,topbox,0);
736 printf("\nSelect an index group of %d elements that corresponds to the eigenvectors\n",nav);
737 get_index(atoms,indexfile,1,&i,&index,&grpname); /*if indexfile != NULL parameter 'atoms' is ignored */
739 gmx_fatal(FARGS,"you selected a group with %d elements instead of %d",
749 /* if g_covar used different coordinate groups to fit and to do the PCA */
750 printf("\nNote: the structure in %s should be the same\n"
751 " as the one used for the fit in g_covar\n",ftp2fn(efTPS,NFILE,fnm));
752 printf("\nSelect the index group that was used for the least squares fit in g_covar\n");
756 printf("\nNote: Apparently no fitting was done in g_covar.\n"
757 " However, you need to select a reference group for fitting in mdrun\n");
759 get_index(atoms,indexfile,1,&nfit,&ifit,&grpname);
762 copy_rvec(xtop[ifit[i]],xref1[i]);
770 if (opt2parg_bSet("-constF", NPA, pa))
772 /* Constant force flooding is special: Most of the normal flooding
773 * options are not needed. */
774 edi_params.flood.bConstForce = TRUE;
778 /* For normal flooding read eigenvalues and store them in evSteplist[evFLOOD] */
780 if ( listen[evFLOOD][0]!=0)
781 read_eigenvalues(listen[evFLOOD],opt2fn("-eig",NFILE,fnm),evStepList[evFLOOD],bHesse,kB*T);
783 edi_params.flood.tau=tau;
784 edi_params.flood.deltaF0=deltaF0;
785 edi_params.flood.deltaF=deltaF;
786 edi_params.presteps=eqSteps;
787 edi_params.flood.kT=kB*T;
788 edi_params.flood.bHarmonic=bHarmonic;
791 /* Trick: invert sign of Efl and alpha2 then this will give the same sign in the exponential and inverted sign outside */
792 edi_params.flood.constEfl=-constEfl;
793 edi_params.flood.alpha2=-sqr(alpha);
797 edi_params.flood.constEfl=constEfl;
798 edi_params.flood.alpha2=sqr(alpha);
804 /*number of system atoms */
805 edi_params.nini=atoms->nr;
808 /*store reference and average structure in edi_params*/
809 make_t_edx(&edi_params.sref,nfit,xref1,ifit );
810 make_t_edx(&edi_params.sav ,nav ,xav1 ,index);
813 /* Store target positions in edi_params */
814 if (opt2bSet("-tar",NFILE,fnm))
816 if (0 != listen[evFLOOD][0])
818 fprintf(stderr, "\nNote: Providing a TARGET structure has no effect when using flooding.\n"
819 " You may want to use -ori to define the flooding potential center.\n\n");
821 get_structure(atoms,indexfile,TargetFile,&edi_params.star,nfit,ifit,nav,index);
825 make_t_edx(&edi_params.star,0,NULL,index);
828 /* Store origin positions */
829 if (opt2bSet("-ori",NFILE,fnm))
831 get_structure(atoms,indexfile,OriginFile,&edi_params.sori,nfit,ifit,nav,index);
835 make_t_edx(&edi_params.sori,0,NULL,index);
839 write_the_whole_thing(ffopen(EdiFile,"w"), &edi_params, eigvec1,nvec1, listen, evStepList);