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46 #include "gmx_fatal.h"
62 static int search_str2(int nstr, char **str, char *key)
65 int keylen = strlen(key);
68 while ( (n < keylen) && ((key[n] < '0') || (key[n] > '9')) )
72 for (i = 0; (i < nstr); i++)
74 if (gmx_strncasecmp(str[i], key, n) == 0)
83 int gmx_enemat(int argc, char *argv[])
85 const char *desc[] = {
86 "[TT]g_enemat[tt] extracts an energy matrix from the energy file ([TT]-f[tt]).",
87 "With [TT]-groups[tt] a file must be supplied with on each",
88 "line a group of atoms to be used. For these groups matrix of",
89 "interaction energies will be extracted from the energy file",
90 "by looking for energy groups with names corresponding to pairs",
91 "of groups of atoms, e.g. if your [TT]-groups[tt] file contains:[BR]",
93 "[TT]Protein[tt][BR]",
95 "then energy groups with names like 'Coul-SR:Protein-SOL' and ",
96 "'LJ:Protein-SOL' are expected in the energy file (although",
97 "[TT]g_enemat[tt] is most useful if many groups are analyzed",
98 "simultaneously). Matrices for different energy types are written",
99 "out separately, as controlled by the",
100 "[TT]-[no]coul[tt], [TT]-[no]coulr[tt], [TT]-[no]coul14[tt], ",
101 "[TT]-[no]lj[tt], [TT]-[no]lj14[tt], ",
102 "[TT]-[no]bham[tt] and [TT]-[no]free[tt] options.",
103 "Finally, the total interaction energy energy per group can be ",
104 "calculated ([TT]-etot[tt]).[PAR]",
106 "An approximation of the free energy can be calculated using:",
107 "[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]'",
108 "stands for time-average. A file with reference free energies",
109 "can be supplied to calculate the free energy difference",
110 "with some reference state. Group names (e.g. residue names)",
111 "in the reference file should correspond to the group names",
112 "as used in the [TT]-groups[tt] file, but a appended number",
113 "(e.g. residue number) in the [TT]-groups[tt] will be ignored",
116 static gmx_bool bSum = FALSE;
117 static gmx_bool bMeanEmtx = TRUE;
118 static int skip = 0, nlevels = 20;
119 static real cutmax = 1e20, cutmin = -1e20, reftemp = 300.0;
120 static gmx_bool bCoulSR = TRUE, bCoulLR = FALSE, bCoul14 = FALSE;
121 static gmx_bool bLJSR = TRUE, bLJLR = FALSE, bLJ14 = FALSE, bBhamSR = FALSE, bBhamLR = FALSE,
124 { "-sum", FALSE, etBOOL, {&bSum},
125 "Sum the energy terms selected rather than display them all" },
126 { "-skip", FALSE, etINT, {&skip},
127 "Skip number of frames between data points" },
128 { "-mean", FALSE, etBOOL, {&bMeanEmtx},
129 "with [TT]-groups[tt] extracts matrix of mean energies instead of "
130 "matrix for each timestep" },
131 { "-nlevels", FALSE, etINT, {&nlevels}, "number of levels for matrix colors"},
132 { "-max", FALSE, etREAL, {&cutmax}, "max value for energies"},
133 { "-min", FALSE, etREAL, {&cutmin}, "min value for energies"},
134 { "-coulsr", FALSE, etBOOL, {&bCoulSR}, "extract Coulomb SR energies"},
135 { "-coullr", FALSE, etBOOL, {&bCoulLR}, "extract Coulomb LR energies"},
136 { "-coul14", FALSE, etBOOL, {&bCoul14}, "extract Coulomb 1-4 energies"},
137 { "-ljsr", FALSE, etBOOL, {&bLJSR}, "extract Lennard-Jones SR energies"},
138 { "-ljlr", FALSE, etBOOL, {&bLJLR}, "extract Lennard-Jones LR energies"},
139 { "-lj14", FALSE, etBOOL, {&bLJ14}, "extract Lennard-Jones 1-4 energies"},
140 { "-bhamsr", FALSE, etBOOL, {&bBhamSR}, "extract Buckingham SR energies"},
141 { "-bhamlr", FALSE, etBOOL, {&bBhamLR}, "extract Buckingham LR energies"},
142 { "-free", FALSE, etBOOL, {&bFree}, "calculate free energy"},
143 { "-temp", FALSE, etREAL, {&reftemp},
144 "reference temperature for free energy calculation"}
146 /* We will define egSP more energy-groups:
147 egTotal (total energy) */
150 gmx_bool egrp_use[egNR+egSP];
154 gmx_enxnm_t *enm = NULL;
158 gmx_bool bCont, bRef;
159 gmx_bool bCutmax, bCutmin;
160 real **eneset, *time = NULL;
161 int *set, i, j, k, prevk, m = 0, n, nre, nset, nenergy;
162 char **groups = NULL;
163 char groupname[255], fn[255];
165 t_rgb rlo, rhi, rmid;
166 real emax, emid, emin;
167 real ***emat, **etot, *groupnr;
168 double beta, expE, **e, *eaver, *efree = NULL, edum;
170 char **ereflines, **erefres = NULL;
171 real *eref = NULL, *edif = NULL;
176 { efEDR, "-f", NULL, ffOPTRD },
177 { efDAT, "-groups", "groups.dat", ffREAD },
178 { efDAT, "-eref", "eref.dat", ffOPTRD },
179 { efXPM, "-emat", "emat", ffWRITE },
180 { efXVG, "-etot", "energy", ffWRITE }
182 #define NFILE asize(fnm)
184 CopyRight(stderr, argv[0]);
185 parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
186 NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv);
188 egrp_use[egCOULSR] = bCoulSR;
189 egrp_use[egLJSR] = bLJSR;
190 egrp_use[egBHAMSR] = bBhamSR;
191 egrp_use[egCOULLR] = bCoulLR;
192 egrp_use[egLJLR] = bLJLR;
193 egrp_use[egBHAMLR] = bBhamLR;
194 egrp_use[egCOUL14] = bCoul14;
195 egrp_use[egLJ14] = bLJ14;
196 egrp_use[egTotal] = TRUE;
198 bRef = opt2bSet("-eref", NFILE, fnm);
199 in = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
200 do_enxnms(in, &nre, &enm);
204 gmx_fatal(FARGS, "No energies!\n");
207 bCutmax = opt2parg_bSet("-max", asize(pa), pa);
208 bCutmin = opt2parg_bSet("-min", asize(pa), pa);
212 /* Read groupnames from input file and construct selection of
213 energy groups from it*/
215 fprintf(stderr, "Will read groupnames from inputfile\n");
216 ngroups = get_lines(opt2fn("-groups", NFILE, fnm), &groups);
217 fprintf(stderr, "Read %d groups\n", ngroups);
218 snew(set, sqr(ngroups)*egNR/2);
221 for (i = 0; (i < ngroups); i++)
223 fprintf(stderr, "\rgroup %d", i);
224 for (j = i; (j < ngroups); j++)
226 for (m = 0; (m < egNR); m++)
230 sprintf(groupname, "%s:%s-%s", egrp_nm[m], groups[i], groups[j]);
232 fprintf(stderr, "\r%-15s %5d", groupname, n);
234 for (k = prevk; (k < prevk+nre); k++)
236 if (strcmp(enm[k%nre].name, groupname) == 0)
244 fprintf(stderr, "WARNING! could not find group %s (%d,%d)"
245 "in energy file\n", groupname, i, j);
255 fprintf(stderr, "\n");
257 snew(eneset, nset+1);
258 fprintf(stderr, "Will select half-matrix of energies with %d elements\n", n);
260 /* Start reading energy frames */
266 bCont = do_enx(in, fr);
269 timecheck = check_times(fr->t);
272 while (bCont && (timecheck < 0));
276 #define DONTSKIP(cnt) (skip) ? ((cnt % skip) == 0) : TRUE
280 fprintf(stderr, "\rRead frame: %d, Time: %.3f", teller, fr->t);
282 if ((nenergy % 1000) == 0)
284 srenew(time, nenergy+1000);
285 for (i = 0; (i <= nset); i++)
287 srenew(eneset[i], nenergy+1000);
290 time[nenergy] = fr->t;
292 for (i = 0; (i < nset); i++)
294 eneset[i][nenergy] = fr->ener[set[i]].e;
295 sum += fr->ener[set[i]].e;
299 eneset[nset][nenergy] = sum;
306 while (bCont && (timecheck == 0));
308 fprintf(stderr, "\n");
310 fprintf(stderr, "Will build energy half-matrix of %d groups, %d elements, "
311 "over %d frames\n", ngroups, nset, nenergy);
313 snew(emat, egNR+egSP);
314 for (j = 0; (j < egNR+egSP); j++)
318 snew(emat[j], ngroups);
319 for (i = 0; (i < ngroups); i++)
321 snew(emat[j][i], ngroups);
325 snew(groupnr, ngroups);
326 for (i = 0; (i < ngroups); i++)
330 rlo.r = 1.0, rlo.g = 0.0, rlo.b = 0.0;
331 rmid.r = 1.0, rmid.g = 1.0, rmid.b = 1.0;
332 rhi.r = 0.0, rhi.g = 0.0, rhi.b = 1.0;
336 for (i = 0; (i < ngroups); i++)
341 for (i = 0; (i < ngroups); i++)
343 for (j = i; (j < ngroups); j++)
345 for (m = 0; (m < egNR); m++)
349 for (k = 0; (k < nenergy); k++)
351 emat[m][i][j] += eneset[n][k];
352 e[i][k] += eneset[n][k]; /* *0.5; */
353 e[j][k] += eneset[n][k]; /* *0.5; */
356 emat[egTotal][i][j] += emat[m][i][j];
357 emat[m][i][j] /= nenergy;
358 emat[m][j][i] = emat[m][i][j];
361 emat[egTotal][i][j] /= nenergy;
362 emat[egTotal][j][i] = emat[egTotal][i][j];
369 fprintf(stderr, "Will read reference energies from inputfile\n");
370 neref = get_lines(opt2fn("-eref", NFILE, fnm), &ereflines);
371 fprintf(stderr, "Read %d reference energies\n", neref);
373 snew(erefres, neref);
374 for (i = 0; (i < neref); i++)
377 sscanf(ereflines[i], "%s %lf", erefres[i], &edum);
381 snew(eaver, ngroups);
382 for (i = 0; (i < ngroups); i++)
384 for (k = 0; (k < nenergy); k++)
390 beta = 1.0/(BOLTZ*reftemp);
391 snew(efree, ngroups);
393 for (i = 0; (i < ngroups); i++)
396 for (k = 0; (k < nenergy); k++)
398 expE += exp(beta*(e[i][k]-eaver[i]));
400 efree[i] = log(expE/nenergy)/beta + eaver[i];
403 n = search_str2(neref, erefres, groups[i]);
406 edif[i] = efree[i]-eref[n];
411 fprintf(stderr, "WARNING: group %s not found "
412 "in reference energies.\n", groups[i]);
422 emid = 0.0; /*(emin+emax)*0.5;*/
423 egrp_nm[egTotal] = "total";
424 for (m = 0; (m < egNR+egSP); m++)
430 for (i = 0; (i < ngroups); i++)
432 for (j = i; (j < ngroups); j++)
434 if (emat[m][i][j] > emax)
436 emax = emat[m][i][j];
438 else if (emat[m][i][j] < emin)
440 emin = emat[m][i][j];
446 fprintf(stderr, "Matrix of %s energy is uniform at %f "
447 "(will not produce output).\n", egrp_nm[m], emax);
451 fprintf(stderr, "Matrix of %s energy ranges from %f to %f\n",
452 egrp_nm[m], emin, emax);
453 if ((bCutmax) || (emax > cutmax))
457 if ((bCutmin) || (emin < cutmin))
461 if ((emax == cutmax) || (emin == cutmin))
463 fprintf(stderr, "Energy range adjusted: %f to %f\n", emin, emax);
466 sprintf(fn, "%s%s", egrp_nm[m], ftp2fn(efXPM, NFILE, fnm));
467 sprintf(label, "%s Interaction Energies", egrp_nm[m]);
468 out = ffopen(fn, "w");
471 write_xpm(out, 0, label, "Energy (kJ/mol)",
472 "Residue Index", "Residue Index",
473 ngroups, ngroups, groupnr, groupnr, emat[m],
474 emid, emax, rmid, rhi, &nlevels);
476 else if (emax <= emid)
478 write_xpm(out, 0, label, "Energy (kJ/mol)",
479 "Residue Index", "Residue Index",
480 ngroups, ngroups, groupnr, groupnr, emat[m],
481 emin, emid, rlo, rmid, &nlevels);
485 write_xpm3(out, 0, label, "Energy (kJ/mol)",
486 "Residue Index", "Residue Index",
487 ngroups, ngroups, groupnr, groupnr, emat[m],
488 emin, emid, emax, rlo, rmid, rhi, &nlevels);
494 snew(etot, egNR+egSP);
495 for (m = 0; (m < egNR+egSP); m++)
497 snew(etot[m], ngroups);
498 for (i = 0; (i < ngroups); i++)
500 for (j = 0; (j < ngroups); j++)
502 etot[m][i] += emat[m][i][j];
507 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Mean Energy", "Residue", "kJ/mol",
509 xvgr_legend(out, 0, NULL, oenv);
511 for (m = 0; (m < egNR+egSP); m++)
515 fprintf(out, "@ legend string %d \"%s\"\n", j++, egrp_nm[m]);
520 fprintf(out, "@ legend string %d \"%s\"\n", j++, "Free");
524 fprintf(out, "@ legend string %d \"%s\"\n", j++, "Diff");
526 fprintf(out, "@TYPE xy\n");
527 fprintf(out, "#%3s", "grp");
528 for (m = 0; (m < egNR+egSP); m++)
532 fprintf(out, " %9s", egrp_nm[m]);
537 fprintf(out, " %9s", "Free");
541 fprintf(out, " %9s", "Diff");
544 for (i = 0; (i < ngroups); i++)
546 fprintf(out, "%3.0f", groupnr[i]);
547 for (m = 0; (m < egNR+egSP); m++)
551 fprintf(out, " %9.5g", etot[m][i]);
556 fprintf(out, " %9.5g", efree[i]);
560 fprintf(out, " %9.5g", edif[i]);
568 fprintf(stderr, "While typing at your keyboard, suddenly...\n"
569 "...nothing happens.\nWARNING: Not Implemented Yet\n");
571 out=ftp2FILE(efMAT,NFILE,fnm,"w");
574 for (k=0; (k<nenergy); k++) {
575 for (i=0; (i<ngroups); i++)
576 for (j=i+1; (j<ngroups); j++)
577 emat[i][j]=eneset[n][k];
578 sprintf(label,"t=%.0f ps",time[k]);
579 write_matrix(out,ngroups,1,ngroups,groupnr,emat,label,emin,emax,nlevels);