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46 #include "gromacs/fileio/confio.h"
47 #include "gromacs/gmxlib/network.h"
48 #include "gromacs/gmxlib/nrnb.h"
49 #include "gromacs/math/units.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/mdlib/ns.h"
52 #include "gromacs/mdlib/qmmm.h"
53 #include "gromacs/mdtypes/forcerec.h"
54 #include "gromacs/mdtypes/md_enums.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/smalloc.h"
58 /* ORCA interface routines */
60 void init_orca(t_QMrec *qm)
65 /* ORCA settings on the system */
66 buf = getenv("GMX_QM_ORCA_BASENAME");
69 snew(qm->orca_basename, 200);
70 sscanf(buf, "%s", qm->orca_basename);
74 gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
77 /* ORCA directory on the system */
79 buf = getenv("GMX_ORCA_PATH");
83 snew(qm->orca_dir, 200);
84 sscanf(buf, "%s", qm->orca_dir);
88 gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
91 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
92 fprintf(stderr, "ORCA initialised...\n\n");
93 /* since we append the output to the BASENAME.out file,
94 we should delete an existent old out-file here. */
95 sprintf(buf, "%s.out", qm->orca_basename);
100 static void write_orca_input(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
104 FILE *out, *pcFile, *addInputFile;
105 char *buf, *orcaInput, *addInputFilename, *pcFilename;
109 /* write the first part of the input-file */
110 snew(orcaInput, 200);
111 sprintf(orcaInput, "%s.inp", qm->orca_basename);
112 out = fopen(orcaInput, "w");
114 snew(addInputFilename, 200);
115 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
116 addInputFile = fopen(addInputFilename, "r");
118 fprintf(out, "#input-file generated by GROMACS\n");
120 fprintf(out, "!EnGrad TightSCF\n");
122 /* here we include the insertion of the additional orca-input */
124 if (addInputFile != nullptr)
126 while (!feof(addInputFile))
128 if (fgets(buf, 200, addInputFile) != nullptr)
136 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
139 fclose(addInputFile);
141 /* write charge and multiplicity */
142 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
144 /* write the QM coordinates */
145 for (i = 0; i < qm->nrQMatoms; i++)
148 if (qm->atomicnumberQM[i] == 0)
154 atomNr = qm->atomicnumberQM[i];
156 fprintf(out, "%3d %10.7f %10.7f %10.7f\n",
164 /* write the MM point charge data */
165 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
167 /* name of the point charge file */
168 snew(pcFilename, 200);
169 sprintf(pcFilename, "%s.pc", qm->orca_basename);
170 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
171 pcFile = fopen(pcFilename, "w");
172 fprintf(pcFile, "%d\n", mm->nrMMatoms);
173 for (i = 0; i < mm->nrMMatoms; i++)
175 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n",
181 fprintf(pcFile, "\n");
187 } /* write_orca_input */
189 static real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
190 t_QMrec *qm, t_MMrec *mm)
195 buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
205 /* the energy and gradients for the QM part are stored in the engrad file
206 * and the gradients for the point charges are stored in the pc file.
208 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
209 engrad = fopen(orca_engradFilename, "r");
210 /* we read the energy and the gradient for the qm-atoms from the engrad file
212 /* we can skip the first seven lines
214 for (j = 0; j < 7; j++)
216 if (fgets(buf, 300, engrad) == nullptr)
218 gmx_fatal(FARGS, "Unexpected end of ORCA output");
221 /* now comes the energy
223 if (fgets(buf, 300, engrad) == nullptr)
225 gmx_fatal(FARGS, "Unexpected end of ORCA output");
228 sscanf(buf, "%lf\n", &QMener);
230 sscanf(buf, "%f\n", &QMener);
232 /* we can skip the next three lines
234 for (j = 0; j < 3; j++)
236 if (fgets(buf, 300, engrad) == nullptr)
238 gmx_fatal(FARGS, "Unexpected end of ORCA output");
241 /* next lines contain the gradients of the QM atoms
242 * now comes the gradient, one value per line:
243 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
246 for (i = 0; i < 3*qm->nrQMatoms; i++)
249 if (fgets(buf, 300, engrad) == nullptr)
251 gmx_fatal(FARGS, "Unexpected end of ORCA output");
256 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
260 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
264 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
269 sscanf(buf, "%f\n", &QMgrad[k][XX]);
273 sscanf(buf, "%f\n", &QMgrad[k][YY]);
277 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
282 /* write the MM point charge data
284 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
286 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
287 pcgrad = fopen(orca_pcgradFilename, "r");
289 /* we read the gradient for the mm-atoms from the pcgrad file
291 /* we can skip the first line
293 if (fgets(buf, 300, pcgrad) == nullptr)
295 gmx_fatal(FARGS, "Unexpected end of ORCA output");
297 for (i = 0; i < mm->nrMMatoms; i++)
299 if (fgets(buf, 300, pcgrad) == nullptr)
301 gmx_fatal(FARGS, "Unexpected end of ORCA output");
304 sscanf(buf, "%lf%lf%lf\n",
309 sscanf(buf, "%f%f%f\n",
320 static void do_orca(char *orca_dir, char *basename)
323 /* make the call to the orca binary through system()
324 * The location of the binary is set through the
329 sprintf(buf, "%s/%s %s.inp >> %s.out",
334 fprintf(stderr, "Calling '%s'\n", buf);
335 if (system(buf) != 0)
337 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
341 real call_orca(t_forcerec *fr,
342 t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
344 /* normal orca jobs */
357 sprintf(exe, "%s", "orca");
358 snew(QMgrad, qm->nrQMatoms);
359 snew(MMgrad, mm->nrMMatoms);
361 write_orca_input(fr, qm, mm);
362 do_orca(qm->orca_dir, qm->orca_basename);
363 QMener = read_orca_output(QMgrad, MMgrad, fr, qm, mm);
364 /* put the QMMM forces in the force array and to the fshift
366 for (i = 0; i < qm->nrQMatoms; i++)
368 for (j = 0; j < DIM; j++)
370 f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
371 fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
374 for (i = 0; i < mm->nrMMatoms; i++)
376 for (j = 0; j < DIM; j++)
378 f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
379 fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
382 QMener = QMener*HARTREE2KJ*AVOGADRO;
388 /* end of orca sub routines */