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48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/gmxlib/network.h"
50 #include "gromacs/gmxlib/nrnb.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/mdlib/ns.h"
54 #include "gromacs/mdlib/qmmm.h"
55 #include "gromacs/mdtypes/forcerec.h"
56 #include "gromacs/mdtypes/md_enums.h"
57 #include "gromacs/utility/fatalerror.h"
58 #include "gromacs/utility/smalloc.h"
60 // When not built in a configuration with QMMM support, much of this
61 // code is unreachable by design. Tell clang not to warn about it.
62 #pragma GCC diagnostic push
63 #pragma GCC diagnostic ignored "-Wmissing-noreturn"
65 /* ORCA interface routines */
67 void init_orca(t_QMrec *qm)
74 gmx_fatal(FARGS, "Cannot call ORCA unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=ORCA, and ensure that linking will work correctly.");
77 /* ORCA settings on the system */
78 buf = getenv("GMX_QM_ORCA_BASENAME");
81 snew(qm->orca_basename, 200);
82 sscanf(buf, "%s", qm->orca_basename);
86 gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
89 /* ORCA directory on the system */
91 buf = getenv("GMX_ORCA_PATH");
95 snew(qm->orca_dir, 200);
96 sscanf(buf, "%s", qm->orca_dir);
100 gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
103 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
104 fprintf(stderr, "ORCA initialised...\n\n");
105 /* since we append the output to the BASENAME.out file,
106 we should delete an existent old out-file here. */
107 sprintf(buf, "%s.out", qm->orca_basename);
112 static void write_orca_input(const t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
116 FILE *out, *pcFile, *addInputFile;
117 char *buf, *orcaInput, *addInputFilename, *pcFilename;
121 /* write the first part of the input-file */
122 snew(orcaInput, 200);
123 sprintf(orcaInput, "%s.inp", qm->orca_basename);
124 out = fopen(orcaInput, "w");
126 snew(addInputFilename, 200);
127 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
128 addInputFile = fopen(addInputFilename, "r");
130 fprintf(out, "#input-file generated by GROMACS\n");
132 fprintf(out, "!EnGrad TightSCF\n");
134 /* here we include the insertion of the additional orca-input */
136 if (addInputFile != nullptr)
138 while (!feof(addInputFile))
140 if (fgets(buf, 200, addInputFile) != nullptr)
148 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
151 fclose(addInputFile);
153 /* write charge and multiplicity */
154 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
156 /* write the QM coordinates */
157 for (i = 0; i < qm->nrQMatoms; i++)
160 if (qm->atomicnumberQM[i] == 0)
166 atomNr = qm->atomicnumberQM[i];
168 fprintf(out, "%3d %10.7f %10.7f %10.7f\n",
176 /* write the MM point charge data */
177 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
179 /* name of the point charge file */
180 snew(pcFilename, 200);
181 sprintf(pcFilename, "%s.pc", qm->orca_basename);
182 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
183 pcFile = fopen(pcFilename, "w");
184 fprintf(pcFile, "%d\n", mm->nrMMatoms);
185 for (i = 0; i < mm->nrMMatoms; i++)
187 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n",
193 fprintf(pcFile, "\n");
199 } /* write_orca_input */
201 static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_forcerec *fr,
202 t_QMrec *qm, t_MMrec *mm)
207 buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
217 /* the energy and gradients for the QM part are stored in the engrad file
218 * and the gradients for the point charges are stored in the pc file.
220 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
221 engrad = fopen(orca_engradFilename, "r");
222 /* we read the energy and the gradient for the qm-atoms from the engrad file
224 /* we can skip the first seven lines
226 for (j = 0; j < 7; j++)
228 if (fgets(buf, 300, engrad) == nullptr)
230 gmx_fatal(FARGS, "Unexpected end of ORCA output");
233 /* now comes the energy
235 if (fgets(buf, 300, engrad) == nullptr)
237 gmx_fatal(FARGS, "Unexpected end of ORCA output");
240 sscanf(buf, "%lf\n", &QMener);
242 sscanf(buf, "%f\n", &QMener);
244 /* we can skip the next three lines
246 for (j = 0; j < 3; j++)
248 if (fgets(buf, 300, engrad) == nullptr)
250 gmx_fatal(FARGS, "Unexpected end of ORCA output");
253 /* next lines contain the gradients of the QM atoms
254 * now comes the gradient, one value per line:
255 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
258 for (i = 0; i < 3*qm->nrQMatoms; i++)
261 if (fgets(buf, 300, engrad) == nullptr)
263 gmx_fatal(FARGS, "Unexpected end of ORCA output");
268 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
272 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
276 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
281 sscanf(buf, "%f\n", &QMgrad[k][XX]);
285 sscanf(buf, "%f\n", &QMgrad[k][YY]);
289 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
294 /* write the MM point charge data
296 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
298 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
299 pcgrad = fopen(orca_pcgradFilename, "r");
301 /* we read the gradient for the mm-atoms from the pcgrad file
303 /* we can skip the first line
305 if (fgets(buf, 300, pcgrad) == nullptr)
307 gmx_fatal(FARGS, "Unexpected end of ORCA output");
309 for (i = 0; i < mm->nrMMatoms; i++)
311 if (fgets(buf, 300, pcgrad) == nullptr)
313 gmx_fatal(FARGS, "Unexpected end of ORCA output");
316 sscanf(buf, "%lf%lf%lf\n",
321 sscanf(buf, "%f%f%f\n",
332 static void do_orca(char *orca_dir, char *basename)
335 /* make the call to the orca binary through system()
336 * The location of the binary is set through the
341 sprintf(buf, "%s/%s %s.inp >> %s.out",
346 fprintf(stderr, "Calling '%s'\n", buf);
347 if (system(buf) != 0)
349 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
353 real call_orca(const t_forcerec *fr,
354 t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
356 /* normal orca jobs */
369 sprintf(exe, "%s", "orca");
370 snew(QMgrad, qm->nrQMatoms);
371 snew(MMgrad, mm->nrMMatoms);
373 write_orca_input(fr, qm, mm);
374 do_orca(qm->orca_dir, qm->orca_basename);
375 QMener = read_orca_output(QMgrad, MMgrad, fr, qm, mm);
376 /* put the QMMM forces in the force array and to the fshift
378 for (i = 0; i < qm->nrQMatoms; i++)
380 for (j = 0; j < DIM; j++)
382 f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
383 fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
386 for (i = 0; i < mm->nrMMatoms; i++)
388 for (j = 0; j < DIM; j++)
390 f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
391 fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
394 QMener = QMener*HARTREE2KJ*AVOGADRO;
400 /* end of orca sub routines */
402 #pragma GCC diagnostic pop