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44 #include "gromacs/utility/smalloc.h"
47 #include "gromacs/math/vec.h"
50 #include "gromacs/fileio/confio.h"
62 #include "gromacs/utility/fatalerror.h"
66 /* ORCA interface routines */
68 void init_orca(t_QMrec *qm)
73 /* ORCA settings on the system */
74 buf = getenv("BASENAME");
77 snew(qm->orca_basename, 200);
78 sscanf(buf, "%s", qm->orca_basename);
82 gmx_fatal(FARGS, "$BASENAME not set\n");
85 /* ORCA directory on the system */
87 buf = getenv("ORCA_PATH");
91 snew(qm->orca_dir, 200);
92 sscanf(buf, "%s", qm->orca_dir);
96 gmx_fatal(FARGS, "$ORCA_PATH not set, check manual\n");
99 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
100 fprintf(stderr, "ORCA initialised...\n\n");
101 /* since we append the output to the BASENAME.out file,
102 we should delete an existent old out-file here. */
103 sprintf(buf, "%s.out", qm->orca_basename);
108 void write_orca_input(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
112 FILE *out, *pcFile, *addInputFile, *LJCoeff;
113 char *buf, *orcaInput, *addInputFilename, *LJCoeffFilename, *pcFilename, *exclInName, *exclOutName;
117 /* write the first part of the input-file */
118 snew(orcaInput, 200);
119 sprintf(orcaInput, "%s.inp", qm->orca_basename);
120 out = fopen(orcaInput, "w");
122 snew(addInputFilename, 200);
123 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
124 addInputFile = fopen(addInputFilename, "r");
126 fprintf(out, "#input-file generated by GROMACS\n");
130 fprintf(out, "!QMMMOpt TightSCF\n");
131 fprintf(out, "%s\n", "%geom TS_Search EF end");
135 fprintf(out, "!QMMMOpt TightSCF\n");
139 fprintf(out, "!EnGrad TightSCF\n");
142 /* here we include the insertion of the additional orca-input */
144 if (addInputFile != NULL)
146 while (!feof(addInputFile))
148 if (fgets(buf, 200, addInputFile) != NULL)
156 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
159 fclose(addInputFile);
161 if (qm->bTS || qm->bOPT)
163 /* freeze the frontier QM atoms and Link atoms. This is
164 * important only if a full QM subsystem optimization is done
165 * with a frozen MM environmeent. For dynamics, or gromacs's own
166 * optimization routines this is not important.
168 /* ORCA reads the exclusions from LJCoeffFilename.Excl,
169 * so we have to rename the file
172 for (i = 0; i < qm->nrQMatoms; i++)
174 if (qm->frontatoms[i])
178 fprintf(out, "%s\n", "%geom");
179 fprintf(out, " Constraints \n");
182 fprintf(out, " {C %d C}\n", i); /* counting from 0 */
187 fprintf(out, " end\n end\n");
189 /* make a file with information on the C6 and C12 coefficients */
190 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
192 snew(exclInName, 200);
193 snew(exclOutName, 200);
194 sprintf(exclInName, "QMMMexcl.dat");
195 sprintf(exclOutName, "%s.LJ.Excl", qm->orca_basename);
196 rename(exclInName, exclOutName);
197 snew(LJCoeffFilename, 200);
198 sprintf(LJCoeffFilename, "%s.LJ", qm->orca_basename);
199 fprintf(out, "%s%s%s\n", "%LJCOEFFICIENTS \"", LJCoeffFilename, "\"");
200 /* make a file with information on the C6 and C12 coefficients */
201 LJCoeff = fopen(LJCoeffFilename, "w");
202 fprintf(LJCoeff, "%d\n", qm->nrQMatoms);
203 for (i = 0; i < qm->nrQMatoms; i++)
206 fprintf(LJCoeff, "%10.7lf %10.7lf\n", qm->c6[i], qm->c12[i]);
208 fprintf(LJCoeff, "%10.7f %10.7f\n", qm->c6[i], qm->c12[i]);
211 fprintf(LJCoeff, "%d\n", mm->nrMMatoms);
212 for (i = 0; i < mm->nrMMatoms; i++)
215 fprintf(LJCoeff, "%10.7lf %10.7lf\n", mm->c6[i], mm->c12[i]);
217 fprintf(LJCoeff, "%10.7f %10.7f\n", mm->c6[i], mm->c12[i]);
224 /* write charge and multiplicity */
225 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
227 /* write the QM coordinates */
228 for (i = 0; i < qm->nrQMatoms; i++)
231 if (qm->atomicnumberQM[i] == 0)
237 atomNr = qm->atomicnumberQM[i];
240 fprintf(out, "%3d %10.7lf %10.7lf %10.7lf\n",
246 fprintf(out, "%3d %10.7f %10.7f %10.7f\n",
255 /* write the MM point charge data */
256 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
258 /* name of the point charge file */
259 snew(pcFilename, 200);
260 sprintf(pcFilename, "%s.pc", qm->orca_basename);
261 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
262 pcFile = fopen(pcFilename, "w");
263 fprintf(pcFile, "%d\n", mm->nrMMatoms);
264 for (i = 0; i < mm->nrMMatoms; i++)
267 fprintf(pcFile, "%8.4lf %10.7lf %10.7lf %10.7lf\n",
273 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n",
280 fprintf(pcFile, "\n");
286 } /* write_orca_input */
288 real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
289 t_QMrec *qm, t_MMrec *mm)
294 buf[300], tmp[300], orca_xyzFilename[300], orca_pcgradFilename[300], orca_engradFilename[300];
298 *xyz, *pcgrad, *engrad;
303 /* in case of an optimization, the coordinates are printed in the
304 * xyz file, the energy and gradients for the QM part are stored in the engrad file
305 * and the gradients for the point charges are stored in the pc file.
308 /* we need the new xyz coordinates of the QM atoms only for separate QM-optimization
311 if (qm->bTS || qm->bOPT)
313 sprintf(orca_xyzFilename, "%s.xyz", qm->orca_basename);
314 xyz = fopen(orca_xyzFilename, "r");
315 if (fgets(buf, 300, xyz) == NULL)
317 gmx_fatal(FARGS, "Unexpected end of ORCA output");
319 if (fgets(buf, 300, xyz) == NULL)
321 gmx_fatal(FARGS, "Unexpected end of ORCA output");
323 for (i = 0; i < qm->nrQMatoms; i++)
325 if (fgets(buf, 300, xyz) == NULL)
327 gmx_fatal(FARGS, "Unexpected end of ORCA output");
330 sscanf(buf, "%s%lf%lf%lf\n",
336 sscanf(buf, "%d%f%f%f\n",
342 for (j = 0; j < DIM; j++)
344 qm->xQM[i][j] *= 0.1;
349 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
350 engrad = fopen(orca_engradFilename, "r");
351 /* we read the energy and the gradient for the qm-atoms from the engrad file
353 /* we can skip the first seven lines
355 for (j = 0; j < 7; j++)
357 if (fgets(buf, 300, engrad) == NULL)
359 gmx_fatal(FARGS, "Unexpected end of ORCA output");
362 /* now comes the energy
364 if (fgets(buf, 300, engrad) == NULL)
366 gmx_fatal(FARGS, "Unexpected end of ORCA output");
369 sscanf(buf, "%lf\n", &QMener);
371 sscanf(buf, "%f\n", &QMener);
373 /* we can skip the next three lines
375 for (j = 0; j < 3; j++)
377 if (fgets(buf, 300, engrad) == NULL)
379 gmx_fatal(FARGS, "Unexpected end of ORCA output");
382 /* next lines contain the gradients of the QM atoms
383 * now comes the gradient, one value per line:
384 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
387 for (i = 0; i < 3*qm->nrQMatoms; i++)
390 if (fgets(buf, 300, engrad) == NULL)
392 gmx_fatal(FARGS, "Unexpected end of ORCA output");
397 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
401 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
405 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
410 sscanf(buf, "%f\n", &QMgrad[k][XX]);
414 sscanf(buf, "%f\n", &QMgrad[k][YY]);
418 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
423 /* write the MM point charge data
425 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
427 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
428 pcgrad = fopen(orca_pcgradFilename, "r");
430 /* we read the gradient for the mm-atoms from the pcgrad file
432 /* we can skip the first line
434 if (fgets(buf, 300, pcgrad) == NULL)
436 gmx_fatal(FARGS, "Unexpected end of ORCA output");
438 for (i = 0; i < mm->nrMMatoms; i++)
440 if (fgets(buf, 300, pcgrad) == NULL)
442 gmx_fatal(FARGS, "Unexpected end of ORCA output");
445 sscanf(buf, "%lf%lf%lf\n",
450 sscanf(buf, "%f%f%f\n",
461 void do_orca(char *orca_dir, char *basename)
464 /* make the call to the orca binary through system()
465 * The location of the binary is set through the
470 sprintf(buf, "%s/%s %s.inp >> %s.out",
475 fprintf(stderr, "Calling '%s'\n", buf);
476 if (system(buf) != 0)
478 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
482 real call_orca(t_forcerec *fr,
483 t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
485 /* normal orca jobs */
498 sprintf(exe, "%s", "orca");
499 snew(QMgrad, qm->nrQMatoms);
500 snew(MMgrad, mm->nrMMatoms);
502 write_orca_input(fr, qm, mm);
503 do_orca(qm->orca_dir, qm->orca_basename);
504 QMener = read_orca_output(QMgrad, MMgrad, fr, qm, mm);
505 /* put the QMMM forces in the force array and to the fshift
507 for (i = 0; i < qm->nrQMatoms; i++)
509 for (j = 0; j < DIM; j++)
511 f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
512 fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
515 for (i = 0; i < mm->nrMMatoms; i++)
517 for (j = 0; j < DIM; j++)
519 f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
520 fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
523 QMener = QMener*HARTREE2KJ*AVOGADRO;
529 /* end of orca sub routines */