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43 #include "gmx_fatal.h"
58 static int search_str2(int nstr, char **str, char *key)
61 int keylen = strlen(key);
64 while ( (n < keylen) && ((key[n] < '0') || (key[n] > '9')) )
68 for (i = 0; (i < nstr); i++)
70 if (gmx_strncasecmp(str[i], key, n) == 0)
79 int gmx_enemat(int argc, char *argv[])
81 const char *desc[] = {
82 "[TT]g_enemat[tt] extracts an energy matrix from the energy file ([TT]-f[tt]).",
83 "With [TT]-groups[tt] a file must be supplied with on each",
84 "line a group of atoms to be used. For these groups matrix of",
85 "interaction energies will be extracted from the energy file",
86 "by looking for energy groups with names corresponding to pairs",
87 "of groups of atoms, e.g. if your [TT]-groups[tt] file contains:[BR]",
89 "[TT]Protein[tt][BR]",
91 "then energy groups with names like 'Coul-SR:Protein-SOL' and ",
92 "'LJ:Protein-SOL' are expected in the energy file (although",
93 "[TT]g_enemat[tt] is most useful if many groups are analyzed",
94 "simultaneously). Matrices for different energy types are written",
95 "out separately, as controlled by the",
96 "[TT]-[no]coul[tt], [TT]-[no]coulr[tt], [TT]-[no]coul14[tt], ",
97 "[TT]-[no]lj[tt], [TT]-[no]lj14[tt], ",
98 "[TT]-[no]bham[tt] and [TT]-[no]free[tt] options.",
99 "Finally, the total interaction energy energy per group can be ",
100 "calculated ([TT]-etot[tt]).[PAR]",
102 "An approximation of the free energy can be calculated using:",
103 "[MATH]E[SUB]free[sub] = E[SUB]0[sub] + kT [LOG][CHEVRON][EXP](E-E[SUB]0[sub])/kT[exp][chevron][log][math], where '[MATH][CHEVRON][chevron][math]'",
104 "stands for time-average. A file with reference free energies",
105 "can be supplied to calculate the free energy difference",
106 "with some reference state. Group names (e.g. residue names)",
107 "in the reference file should correspond to the group names",
108 "as used in the [TT]-groups[tt] file, but a appended number",
109 "(e.g. residue number) in the [TT]-groups[tt] will be ignored",
112 static gmx_bool bSum = FALSE;
113 static gmx_bool bMeanEmtx = TRUE;
114 static int skip = 0, nlevels = 20;
115 static real cutmax = 1e20, cutmin = -1e20, reftemp = 300.0;
116 static gmx_bool bCoulSR = TRUE, bCoulLR = FALSE, bCoul14 = FALSE;
117 static gmx_bool bLJSR = TRUE, bLJLR = FALSE, bLJ14 = FALSE, bBhamSR = FALSE, bBhamLR = FALSE,
120 { "-sum", FALSE, etBOOL, {&bSum},
121 "Sum the energy terms selected rather than display them all" },
122 { "-skip", FALSE, etINT, {&skip},
123 "Skip number of frames between data points" },
124 { "-mean", FALSE, etBOOL, {&bMeanEmtx},
125 "with [TT]-groups[tt] extracts matrix of mean energies instead of "
126 "matrix for each timestep" },
127 { "-nlevels", FALSE, etINT, {&nlevels}, "number of levels for matrix colors"},
128 { "-max", FALSE, etREAL, {&cutmax}, "max value for energies"},
129 { "-min", FALSE, etREAL, {&cutmin}, "min value for energies"},
130 { "-coulsr", FALSE, etBOOL, {&bCoulSR}, "extract Coulomb SR energies"},
131 { "-coullr", FALSE, etBOOL, {&bCoulLR}, "extract Coulomb LR energies"},
132 { "-coul14", FALSE, etBOOL, {&bCoul14}, "extract Coulomb 1-4 energies"},
133 { "-ljsr", FALSE, etBOOL, {&bLJSR}, "extract Lennard-Jones SR energies"},
134 { "-ljlr", FALSE, etBOOL, {&bLJLR}, "extract Lennard-Jones LR energies"},
135 { "-lj14", FALSE, etBOOL, {&bLJ14}, "extract Lennard-Jones 1-4 energies"},
136 { "-bhamsr", FALSE, etBOOL, {&bBhamSR}, "extract Buckingham SR energies"},
137 { "-bhamlr", FALSE, etBOOL, {&bBhamLR}, "extract Buckingham LR energies"},
138 { "-free", FALSE, etBOOL, {&bFree}, "calculate free energy"},
139 { "-temp", FALSE, etREAL, {&reftemp},
140 "reference temperature for free energy calculation"}
142 /* We will define egSP more energy-groups:
143 egTotal (total energy) */
146 gmx_bool egrp_use[egNR+egSP];
150 gmx_enxnm_t *enm = NULL;
154 gmx_bool bCont, bRef;
155 gmx_bool bCutmax, bCutmin;
156 real **eneset, *time = NULL;
157 int *set, i, j, k, prevk, m = 0, n, nre, nset, nenergy;
158 char **groups = NULL;
159 char groupname[255], fn[255];
161 t_rgb rlo, rhi, rmid;
162 real emax, emid, emin;
163 real ***emat, **etot, *groupnr;
164 double beta, expE, **e, *eaver, *efree = NULL, edum;
166 char **ereflines, **erefres = NULL;
167 real *eref = NULL, *edif = NULL;
172 { efEDR, "-f", NULL, ffOPTRD },
173 { efDAT, "-groups", "groups.dat", ffREAD },
174 { efDAT, "-eref", "eref.dat", ffOPTRD },
175 { efXPM, "-emat", "emat", ffWRITE },
176 { efXVG, "-etot", "energy", ffWRITE }
178 #define NFILE asize(fnm)
180 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
181 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
186 for (i = 0; (i < egNR+egSP); i++)
190 egrp_use[egCOULSR] = bCoulSR;
191 egrp_use[egLJSR] = bLJSR;
192 egrp_use[egBHAMSR] = bBhamSR;
193 egrp_use[egCOULLR] = bCoulLR;
194 egrp_use[egLJLR] = bLJLR;
195 egrp_use[egBHAMLR] = bBhamLR;
196 egrp_use[egCOUL14] = bCoul14;
197 egrp_use[egLJ14] = bLJ14;
198 egrp_use[egTotal] = TRUE;
200 bRef = opt2bSet("-eref", NFILE, fnm);
201 in = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
202 do_enxnms(in, &nre, &enm);
206 gmx_fatal(FARGS, "No energies!\n");
209 bCutmax = opt2parg_bSet("-max", asize(pa), pa);
210 bCutmin = opt2parg_bSet("-min", asize(pa), pa);
214 /* Read groupnames from input file and construct selection of
215 energy groups from it*/
217 fprintf(stderr, "Will read groupnames from inputfile\n");
218 ngroups = get_lines(opt2fn("-groups", NFILE, fnm), &groups);
219 fprintf(stderr, "Read %d groups\n", ngroups);
220 snew(set, sqr(ngroups)*egNR/2);
223 for (i = 0; (i < ngroups); i++)
225 fprintf(stderr, "\rgroup %d", i);
226 for (j = i; (j < ngroups); j++)
228 for (m = 0; (m < egNR); m++)
232 sprintf(groupname, "%s:%s-%s", egrp_nm[m], groups[i], groups[j]);
234 fprintf(stderr, "\r%-15s %5d", groupname, n);
236 for (k = prevk; (k < prevk+nre); k++)
238 if (strcmp(enm[k%nre].name, groupname) == 0)
246 fprintf(stderr, "WARNING! could not find group %s (%d,%d)"
247 "in energy file\n", groupname, i, j);
257 fprintf(stderr, "\n");
259 snew(eneset, nset+1);
260 fprintf(stderr, "Will select half-matrix of energies with %d elements\n", n);
262 /* Start reading energy frames */
268 bCont = do_enx(in, fr);
271 timecheck = check_times(fr->t);
274 while (bCont && (timecheck < 0));
278 #define DONTSKIP(cnt) (skip) ? ((cnt % skip) == 0) : TRUE
282 fprintf(stderr, "\rRead frame: %d, Time: %.3f", teller, fr->t);
284 if ((nenergy % 1000) == 0)
286 srenew(time, nenergy+1000);
287 for (i = 0; (i <= nset); i++)
289 srenew(eneset[i], nenergy+1000);
292 time[nenergy] = fr->t;
294 for (i = 0; (i < nset); i++)
296 eneset[i][nenergy] = fr->ener[set[i]].e;
297 sum += fr->ener[set[i]].e;
301 eneset[nset][nenergy] = sum;
308 while (bCont && (timecheck == 0));
310 fprintf(stderr, "\n");
312 fprintf(stderr, "Will build energy half-matrix of %d groups, %d elements, "
313 "over %d frames\n", ngroups, nset, nenergy);
315 snew(emat, egNR+egSP);
316 for (j = 0; (j < egNR+egSP); j++)
320 snew(emat[j], ngroups);
321 for (i = 0; (i < ngroups); i++)
323 snew(emat[j][i], ngroups);
327 snew(groupnr, ngroups);
328 for (i = 0; (i < ngroups); i++)
332 rlo.r = 1.0, rlo.g = 0.0, rlo.b = 0.0;
333 rmid.r = 1.0, rmid.g = 1.0, rmid.b = 1.0;
334 rhi.r = 0.0, rhi.g = 0.0, rhi.b = 1.0;
338 for (i = 0; (i < ngroups); i++)
343 for (i = 0; (i < ngroups); i++)
345 for (j = i; (j < ngroups); j++)
347 for (m = 0; (m < egNR); m++)
351 for (k = 0; (k < nenergy); k++)
353 emat[m][i][j] += eneset[n][k];
354 e[i][k] += eneset[n][k]; /* *0.5; */
355 e[j][k] += eneset[n][k]; /* *0.5; */
358 emat[egTotal][i][j] += emat[m][i][j];
359 emat[m][i][j] /= nenergy;
360 emat[m][j][i] = emat[m][i][j];
363 emat[egTotal][i][j] /= nenergy;
364 emat[egTotal][j][i] = emat[egTotal][i][j];
371 fprintf(stderr, "Will read reference energies from inputfile\n");
372 neref = get_lines(opt2fn("-eref", NFILE, fnm), &ereflines);
373 fprintf(stderr, "Read %d reference energies\n", neref);
375 snew(erefres, neref);
376 for (i = 0; (i < neref); i++)
379 sscanf(ereflines[i], "%s %lf", erefres[i], &edum);
383 snew(eaver, ngroups);
384 for (i = 0; (i < ngroups); i++)
386 for (k = 0; (k < nenergy); k++)
392 beta = 1.0/(BOLTZ*reftemp);
393 snew(efree, ngroups);
395 for (i = 0; (i < ngroups); i++)
398 for (k = 0; (k < nenergy); k++)
400 expE += exp(beta*(e[i][k]-eaver[i]));
402 efree[i] = log(expE/nenergy)/beta + eaver[i];
405 n = search_str2(neref, erefres, groups[i]);
408 edif[i] = efree[i]-eref[n];
413 fprintf(stderr, "WARNING: group %s not found "
414 "in reference energies.\n", groups[i]);
424 emid = 0.0; /*(emin+emax)*0.5;*/
425 egrp_nm[egTotal] = "total";
426 for (m = 0; (m < egNR+egSP); m++)
432 for (i = 0; (i < ngroups); i++)
434 for (j = i; (j < ngroups); j++)
436 if (emat[m][i][j] > emax)
438 emax = emat[m][i][j];
440 else if (emat[m][i][j] < emin)
442 emin = emat[m][i][j];
448 fprintf(stderr, "Matrix of %s energy is uniform at %f "
449 "(will not produce output).\n", egrp_nm[m], emax);
453 fprintf(stderr, "Matrix of %s energy ranges from %f to %f\n",
454 egrp_nm[m], emin, emax);
455 if ((bCutmax) || (emax > cutmax))
459 if ((bCutmin) || (emin < cutmin))
463 if ((emax == cutmax) || (emin == cutmin))
465 fprintf(stderr, "Energy range adjusted: %f to %f\n", emin, emax);
468 sprintf(fn, "%s%s", egrp_nm[m], ftp2fn(efXPM, NFILE, fnm));
469 sprintf(label, "%s Interaction Energies", egrp_nm[m]);
470 out = ffopen(fn, "w");
473 write_xpm(out, 0, label, "Energy (kJ/mol)",
474 "Residue Index", "Residue Index",
475 ngroups, ngroups, groupnr, groupnr, emat[m],
476 emid, emax, rmid, rhi, &nlevels);
478 else if (emax <= emid)
480 write_xpm(out, 0, label, "Energy (kJ/mol)",
481 "Residue Index", "Residue Index",
482 ngroups, ngroups, groupnr, groupnr, emat[m],
483 emin, emid, rlo, rmid, &nlevels);
487 write_xpm3(out, 0, label, "Energy (kJ/mol)",
488 "Residue Index", "Residue Index",
489 ngroups, ngroups, groupnr, groupnr, emat[m],
490 emin, emid, emax, rlo, rmid, rhi, &nlevels);
496 snew(etot, egNR+egSP);
497 for (m = 0; (m < egNR+egSP); m++)
499 snew(etot[m], ngroups);
500 for (i = 0; (i < ngroups); i++)
502 for (j = 0; (j < ngroups); j++)
504 etot[m][i] += emat[m][i][j];
509 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Mean Energy", "Residue", "kJ/mol",
511 xvgr_legend(out, 0, NULL, oenv);
513 for (m = 0; (m < egNR+egSP); m++)
517 fprintf(out, "@ legend string %d \"%s\"\n", j++, egrp_nm[m]);
522 fprintf(out, "@ legend string %d \"%s\"\n", j++, "Free");
526 fprintf(out, "@ legend string %d \"%s\"\n", j++, "Diff");
528 fprintf(out, "@TYPE xy\n");
529 fprintf(out, "#%3s", "grp");
530 for (m = 0; (m < egNR+egSP); m++)
534 fprintf(out, " %9s", egrp_nm[m]);
539 fprintf(out, " %9s", "Free");
543 fprintf(out, " %9s", "Diff");
546 for (i = 0; (i < ngroups); i++)
548 fprintf(out, "%3.0f", groupnr[i]);
549 for (m = 0; (m < egNR+egSP); m++)
553 fprintf(out, " %9.5g", etot[m][i]);
558 fprintf(out, " %9.5g", efree[i]);
562 fprintf(out, " %9.5g", edif[i]);
570 fprintf(stderr, "While typing at your keyboard, suddenly...\n"
571 "...nothing happens.\nWARNING: Not Implemented Yet\n");
573 out=ftp2FILE(efMAT,NFILE,fnm,"w");
576 for (k=0; (k<nenergy); k++) {
577 for (i=0; (i<ngroups); i++)
578 for (j=i+1; (j<ngroups); j++)
579 emat[i][j]=eneset[n][k];
580 sprintf(label,"t=%.0f ps",time[k]);
581 write_matrix(out,ngroups,1,ngroups,groupnr,emat,label,emin,emax,nlevels);