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43 #include "gmx_fatal.h"
46 #include "gromacs/fileio/enxio.h"
53 #include "gromacs/fileio/matio.h"
56 #include "gromacs/fileio/trxio.h"
59 static int search_str2(int nstr, char **str, char *key)
62 int keylen = strlen(key);
65 while ( (n < keylen) && ((key[n] < '0') || (key[n] > '9')) )
69 for (i = 0; (i < nstr); i++)
71 if (gmx_strncasecmp(str[i], key, n) == 0)
80 int gmx_enemat(int argc, char *argv[])
82 const char *desc[] = {
83 "[THISMODULE] extracts an energy matrix from the energy file ([TT]-f[tt]).",
84 "With [TT]-groups[tt] a file must be supplied with on each",
85 "line a group of atoms to be used. For these groups matrix of",
86 "interaction energies will be extracted from the energy file",
87 "by looking for energy groups with names corresponding to pairs",
88 "of groups of atoms, e.g. if your [TT]-groups[tt] file contains:[BR]",
90 "[TT]Protein[tt][BR]",
92 "then energy groups with names like 'Coul-SR:Protein-SOL' and ",
93 "'LJ:Protein-SOL' are expected in the energy file (although",
94 "[THISMODULE] is most useful if many groups are analyzed",
95 "simultaneously). Matrices for different energy types are written",
96 "out separately, as controlled by the",
97 "[TT]-[no]coul[tt], [TT]-[no]coulr[tt], [TT]-[no]coul14[tt], ",
98 "[TT]-[no]lj[tt], [TT]-[no]lj14[tt], ",
99 "[TT]-[no]bham[tt] and [TT]-[no]free[tt] options.",
100 "Finally, the total interaction energy energy per group can be ",
101 "calculated ([TT]-etot[tt]).[PAR]",
103 "An approximation of the free energy can be calculated using:",
104 "[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]'",
105 "stands for time-average. A file with reference free energies",
106 "can be supplied to calculate the free energy difference",
107 "with some reference state. Group names (e.g. residue names)",
108 "in the reference file should correspond to the group names",
109 "as used in the [TT]-groups[tt] file, but a appended number",
110 "(e.g. residue number) in the [TT]-groups[tt] will be ignored",
113 static gmx_bool bSum = FALSE;
114 static gmx_bool bMeanEmtx = TRUE;
115 static int skip = 0, nlevels = 20;
116 static real cutmax = 1e20, cutmin = -1e20, reftemp = 300.0;
117 static gmx_bool bCoulSR = TRUE, bCoulLR = FALSE, bCoul14 = FALSE;
118 static gmx_bool bLJSR = TRUE, bLJLR = FALSE, bLJ14 = FALSE, bBhamSR = FALSE, bBhamLR = FALSE,
121 { "-sum", FALSE, etBOOL, {&bSum},
122 "Sum the energy terms selected rather than display them all" },
123 { "-skip", FALSE, etINT, {&skip},
124 "Skip number of frames between data points" },
125 { "-mean", FALSE, etBOOL, {&bMeanEmtx},
126 "with [TT]-groups[tt] extracts matrix of mean energies instead of "
127 "matrix for each timestep" },
128 { "-nlevels", FALSE, etINT, {&nlevels}, "number of levels for matrix colors"},
129 { "-max", FALSE, etREAL, {&cutmax}, "max value for energies"},
130 { "-min", FALSE, etREAL, {&cutmin}, "min value for energies"},
131 { "-coulsr", FALSE, etBOOL, {&bCoulSR}, "extract Coulomb SR energies"},
132 { "-coullr", FALSE, etBOOL, {&bCoulLR}, "extract Coulomb LR energies"},
133 { "-coul14", FALSE, etBOOL, {&bCoul14}, "extract Coulomb 1-4 energies"},
134 { "-ljsr", FALSE, etBOOL, {&bLJSR}, "extract Lennard-Jones SR energies"},
135 { "-ljlr", FALSE, etBOOL, {&bLJLR}, "extract Lennard-Jones LR energies"},
136 { "-lj14", FALSE, etBOOL, {&bLJ14}, "extract Lennard-Jones 1-4 energies"},
137 { "-bhamsr", FALSE, etBOOL, {&bBhamSR}, "extract Buckingham SR energies"},
138 { "-bhamlr", FALSE, etBOOL, {&bBhamLR}, "extract Buckingham LR energies"},
139 { "-free", FALSE, etBOOL, {&bFree}, "calculate free energy"},
140 { "-temp", FALSE, etREAL, {&reftemp},
141 "reference temperature for free energy calculation"}
143 /* We will define egSP more energy-groups:
144 egTotal (total energy) */
147 gmx_bool egrp_use[egNR+egSP];
151 gmx_enxnm_t *enm = NULL;
155 gmx_bool bCont, bRef;
156 gmx_bool bCutmax, bCutmin;
157 real **eneset, *time = NULL;
158 int *set, i, j, k, prevk, m = 0, n, nre, nset, nenergy;
159 char **groups = NULL;
160 char groupname[255], fn[255];
162 t_rgb rlo, rhi, rmid;
163 real emax, emid, emin;
164 real ***emat, **etot, *groupnr;
165 double beta, expE, **e, *eaver, *efree = NULL, edum;
167 char **ereflines, **erefres = NULL;
168 real *eref = NULL, *edif = NULL;
173 { efEDR, "-f", NULL, ffOPTRD },
174 { efDAT, "-groups", "groups.dat", ffREAD },
175 { efDAT, "-eref", "eref.dat", ffOPTRD },
176 { efXPM, "-emat", "emat", ffWRITE },
177 { efXVG, "-etot", "energy", ffWRITE }
179 #define NFILE asize(fnm)
181 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
182 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
187 for (i = 0; (i < egNR+egSP); i++)
191 egrp_use[egCOULSR] = bCoulSR;
192 egrp_use[egLJSR] = bLJSR;
193 egrp_use[egBHAMSR] = bBhamSR;
194 egrp_use[egCOULLR] = bCoulLR;
195 egrp_use[egLJLR] = bLJLR;
196 egrp_use[egBHAMLR] = bBhamLR;
197 egrp_use[egCOUL14] = bCoul14;
198 egrp_use[egLJ14] = bLJ14;
199 egrp_use[egTotal] = TRUE;
201 bRef = opt2bSet("-eref", NFILE, fnm);
202 in = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
203 do_enxnms(in, &nre, &enm);
207 gmx_fatal(FARGS, "No energies!\n");
210 bCutmax = opt2parg_bSet("-max", asize(pa), pa);
211 bCutmin = opt2parg_bSet("-min", asize(pa), pa);
215 /* Read groupnames from input file and construct selection of
216 energy groups from it*/
218 fprintf(stderr, "Will read groupnames from inputfile\n");
219 ngroups = get_lines(opt2fn("-groups", NFILE, fnm), &groups);
220 fprintf(stderr, "Read %d groups\n", ngroups);
221 snew(set, sqr(ngroups)*egNR/2);
224 for (i = 0; (i < ngroups); i++)
226 fprintf(stderr, "\rgroup %d", i);
227 for (j = i; (j < ngroups); j++)
229 for (m = 0; (m < egNR); m++)
233 sprintf(groupname, "%s:%s-%s", egrp_nm[m], groups[i], groups[j]);
235 fprintf(stderr, "\r%-15s %5d", groupname, n);
237 for (k = prevk; (k < prevk+nre); k++)
239 if (strcmp(enm[k%nre].name, groupname) == 0)
247 fprintf(stderr, "WARNING! could not find group %s (%d,%d)"
248 "in energy file\n", groupname, i, j);
258 fprintf(stderr, "\n");
260 snew(eneset, nset+1);
261 fprintf(stderr, "Will select half-matrix of energies with %d elements\n", n);
263 /* Start reading energy frames */
269 bCont = do_enx(in, fr);
272 timecheck = check_times(fr->t);
275 while (bCont && (timecheck < 0));
279 #define DONTSKIP(cnt) (skip) ? ((cnt % skip) == 0) : TRUE
283 fprintf(stderr, "\rRead frame: %d, Time: %.3f", teller, fr->t);
285 if ((nenergy % 1000) == 0)
287 srenew(time, nenergy+1000);
288 for (i = 0; (i <= nset); i++)
290 srenew(eneset[i], nenergy+1000);
293 time[nenergy] = fr->t;
295 for (i = 0; (i < nset); i++)
297 eneset[i][nenergy] = fr->ener[set[i]].e;
298 sum += fr->ener[set[i]].e;
302 eneset[nset][nenergy] = sum;
309 while (bCont && (timecheck == 0));
311 fprintf(stderr, "\n");
313 fprintf(stderr, "Will build energy half-matrix of %d groups, %d elements, "
314 "over %d frames\n", ngroups, nset, nenergy);
316 snew(emat, egNR+egSP);
317 for (j = 0; (j < egNR+egSP); j++)
321 snew(emat[j], ngroups);
322 for (i = 0; (i < ngroups); i++)
324 snew(emat[j][i], ngroups);
328 snew(groupnr, ngroups);
329 for (i = 0; (i < ngroups); i++)
333 rlo.r = 1.0, rlo.g = 0.0, rlo.b = 0.0;
334 rmid.r = 1.0, rmid.g = 1.0, rmid.b = 1.0;
335 rhi.r = 0.0, rhi.g = 0.0, rhi.b = 1.0;
339 for (i = 0; (i < ngroups); i++)
344 for (i = 0; (i < ngroups); i++)
346 for (j = i; (j < ngroups); j++)
348 for (m = 0; (m < egNR); m++)
352 for (k = 0; (k < nenergy); k++)
354 emat[m][i][j] += eneset[n][k];
355 e[i][k] += eneset[n][k]; /* *0.5; */
356 e[j][k] += eneset[n][k]; /* *0.5; */
359 emat[egTotal][i][j] += emat[m][i][j];
360 emat[m][i][j] /= nenergy;
361 emat[m][j][i] = emat[m][i][j];
364 emat[egTotal][i][j] /= nenergy;
365 emat[egTotal][j][i] = emat[egTotal][i][j];
372 fprintf(stderr, "Will read reference energies from inputfile\n");
373 neref = get_lines(opt2fn("-eref", NFILE, fnm), &ereflines);
374 fprintf(stderr, "Read %d reference energies\n", neref);
376 snew(erefres, neref);
377 for (i = 0; (i < neref); i++)
380 sscanf(ereflines[i], "%s %lf", erefres[i], &edum);
384 snew(eaver, ngroups);
385 for (i = 0; (i < ngroups); i++)
387 for (k = 0; (k < nenergy); k++)
393 beta = 1.0/(BOLTZ*reftemp);
394 snew(efree, ngroups);
396 for (i = 0; (i < ngroups); i++)
399 for (k = 0; (k < nenergy); k++)
401 expE += exp(beta*(e[i][k]-eaver[i]));
403 efree[i] = log(expE/nenergy)/beta + eaver[i];
406 n = search_str2(neref, erefres, groups[i]);
409 edif[i] = efree[i]-eref[n];
414 fprintf(stderr, "WARNING: group %s not found "
415 "in reference energies.\n", groups[i]);
425 emid = 0.0; /*(emin+emax)*0.5;*/
426 egrp_nm[egTotal] = "total";
427 for (m = 0; (m < egNR+egSP); m++)
433 for (i = 0; (i < ngroups); i++)
435 for (j = i; (j < ngroups); j++)
437 if (emat[m][i][j] > emax)
439 emax = emat[m][i][j];
441 else if (emat[m][i][j] < emin)
443 emin = emat[m][i][j];
449 fprintf(stderr, "Matrix of %s energy is uniform at %f "
450 "(will not produce output).\n", egrp_nm[m], emax);
454 fprintf(stderr, "Matrix of %s energy ranges from %f to %f\n",
455 egrp_nm[m], emin, emax);
456 if ((bCutmax) || (emax > cutmax))
460 if ((bCutmin) || (emin < cutmin))
464 if ((emax == cutmax) || (emin == cutmin))
466 fprintf(stderr, "Energy range adjusted: %f to %f\n", emin, emax);
469 sprintf(fn, "%s%s", egrp_nm[m], ftp2fn(efXPM, NFILE, fnm));
470 sprintf(label, "%s Interaction Energies", egrp_nm[m]);
471 out = ffopen(fn, "w");
474 write_xpm(out, 0, label, "Energy (kJ/mol)",
475 "Residue Index", "Residue Index",
476 ngroups, ngroups, groupnr, groupnr, emat[m],
477 emid, emax, rmid, rhi, &nlevels);
479 else if (emax <= emid)
481 write_xpm(out, 0, label, "Energy (kJ/mol)",
482 "Residue Index", "Residue Index",
483 ngroups, ngroups, groupnr, groupnr, emat[m],
484 emin, emid, rlo, rmid, &nlevels);
488 write_xpm3(out, 0, label, "Energy (kJ/mol)",
489 "Residue Index", "Residue Index",
490 ngroups, ngroups, groupnr, groupnr, emat[m],
491 emin, emid, emax, rlo, rmid, rhi, &nlevels);
497 snew(etot, egNR+egSP);
498 for (m = 0; (m < egNR+egSP); m++)
500 snew(etot[m], ngroups);
501 for (i = 0; (i < ngroups); i++)
503 for (j = 0; (j < ngroups); j++)
505 etot[m][i] += emat[m][i][j];
510 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Mean Energy", "Residue", "kJ/mol",
512 xvgr_legend(out, 0, NULL, oenv);
514 for (m = 0; (m < egNR+egSP); m++)
518 fprintf(out, "@ legend string %d \"%s\"\n", j++, egrp_nm[m]);
523 fprintf(out, "@ legend string %d \"%s\"\n", j++, "Free");
527 fprintf(out, "@ legend string %d \"%s\"\n", j++, "Diff");
529 fprintf(out, "@TYPE xy\n");
530 fprintf(out, "#%3s", "grp");
531 for (m = 0; (m < egNR+egSP); m++)
535 fprintf(out, " %9s", egrp_nm[m]);
540 fprintf(out, " %9s", "Free");
544 fprintf(out, " %9s", "Diff");
547 for (i = 0; (i < ngroups); i++)
549 fprintf(out, "%3.0f", groupnr[i]);
550 for (m = 0; (m < egNR+egSP); m++)
554 fprintf(out, " %9.5g", etot[m][i]);
559 fprintf(out, " %9.5g", efree[i]);
563 fprintf(out, " %9.5g", edif[i]);
571 fprintf(stderr, "While typing at your keyboard, suddenly...\n"
572 "...nothing happens.\nWARNING: Not Implemented Yet\n");
574 out=ftp2FILE(efMAT,NFILE,fnm,"w");
577 for (k=0; (k<nenergy); k++) {
578 for (i=0; (i<ngroups); i++)
579 for (j=i+1; (j<ngroups); j++)
580 emat[i][j]=eneset[n][k];
581 sprintf(label,"t=%.0f ps",time[k]);
582 write_matrix(out,ngroups,1,ngroups,groupnr,emat,label,emin,emax,nlevels);