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49 #include "gromacs/fileio/confio.h"
50 #include "gromacs/gmxlib/network.h"
51 #include "gromacs/gmxlib/nrnb.h"
52 #include "gromacs/math/units.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/mdlib/qmmm.h"
55 #include "gromacs/mdtypes/md_enums.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/smalloc.h"
59 // When not built in a configuration with QMMM support, much of this
60 // code is unreachable by design. Tell clang not to warn about it.
61 #pragma GCC diagnostic push
62 #pragma GCC diagnostic ignored "-Wmissing-noreturn"
64 /* ORCA interface routines */
66 void init_orca(t_QMrec* qm)
74 "Cannot call ORCA unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=ORCA, "
75 "and ensure that linking will work correctly.");
78 /* ORCA settings on the system */
79 buf = getenv("GMX_QM_ORCA_BASENAME");
82 snew(qm->orca_basename, 200);
83 sscanf(buf, "%s", qm->orca_basename);
87 gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
90 /* ORCA directory on the system */
92 buf = getenv("GMX_ORCA_PATH");
96 snew(qm->orca_dir, 200);
97 sscanf(buf, "%s", qm->orca_dir);
101 gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
104 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
105 fprintf(stderr, "ORCA initialised...\n\n");
106 /* since we append the output to the BASENAME.out file,
107 we should delete an existent old out-file here. */
108 sprintf(buf, "%s.out", qm->orca_basename);
113 static void write_orca_input(const t_QMMMrec* QMMMrec, t_QMrec* qm, t_MMrec* mm)
116 FILE *pcFile, *addInputFile;
117 char *buf, *orcaInput, *addInputFilename, *pcFilename;
119 /* write the first part of the input-file */
120 snew(orcaInput, 200);
121 sprintf(orcaInput, "%s.inp", qm->orca_basename);
122 FILE* out = fopen(orcaInput, "w");
124 snew(addInputFilename, 200);
125 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
126 addInputFile = fopen(addInputFilename, "r");
128 fprintf(out, "#input-file generated by GROMACS\n");
130 fprintf(out, "!EnGrad TightSCF\n");
132 /* here we include the insertion of the additional orca-input */
134 if (addInputFile != nullptr)
136 while (!feof(addInputFile))
138 if (fgets(buf, 200, addInputFile) != nullptr)
146 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
149 fclose(addInputFile);
151 /* write charge and multiplicity */
152 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
154 /* write the QM coordinates */
155 for (i = 0; i < qm->nrQMatoms; i++)
158 if (qm->atomicnumberQM[i] == 0)
164 atomNr = qm->atomicnumberQM[i];
166 fprintf(out, "%3d %10.7f %10.7f %10.7f\n", atomNr, qm->xQM[i][XX] / 0.1,
167 qm->xQM[i][YY] / 0.1, qm->xQM[i][ZZ] / 0.1);
171 /* write the MM point charge data */
172 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
174 /* name of the point charge file */
175 snew(pcFilename, 200);
176 sprintf(pcFilename, "%s.pc", qm->orca_basename);
177 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
178 pcFile = fopen(pcFilename, "w");
179 fprintf(pcFile, "%d\n", mm->nrMMatoms);
180 for (i = 0; i < mm->nrMMatoms; i++)
182 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n", mm->MMcharges[i],
183 mm->xMM[i][XX] / 0.1, mm->xMM[i][YY] / 0.1, mm->xMM[i][ZZ] / 0.1);
185 fprintf(pcFile, "\n");
191 } /* write_orca_input */
193 static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_QMMMrec* QMMMrec, t_QMrec* qm, t_MMrec* mm)
196 char buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
198 FILE *pcgrad, *engrad;
201 /* the energy and gradients for the QM part are stored in the engrad file
202 * and the gradients for the point charges are stored in the pc file.
204 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
205 engrad = fopen(orca_engradFilename, "r");
206 /* we read the energy and the gradient for the qm-atoms from the engrad file
208 /* we can skip the first seven lines
210 for (j = 0; j < 7; j++)
212 if (fgets(buf, 300, engrad) == nullptr)
214 gmx_fatal(FARGS, "Unexpected end of ORCA output");
217 /* now comes the energy
219 if (fgets(buf, 300, engrad) == nullptr)
221 gmx_fatal(FARGS, "Unexpected end of ORCA output");
224 sscanf(buf, "%lf\n", &QMener);
226 sscanf(buf, "%f\n", &QMener);
228 /* we can skip the next three lines
230 for (j = 0; j < 3; j++)
232 if (fgets(buf, 300, engrad) == nullptr)
234 gmx_fatal(FARGS, "Unexpected end of ORCA output");
237 /* next lines contain the gradients of the QM atoms
238 * now comes the gradient, one value per line:
239 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
242 for (i = 0; i < 3 * qm->nrQMatoms; i++)
245 if (fgets(buf, 300, engrad) == nullptr)
247 gmx_fatal(FARGS, "Unexpected end of ORCA output");
252 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
256 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
260 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
265 sscanf(buf, "%f\n", &QMgrad[k][XX]);
269 sscanf(buf, "%f\n", &QMgrad[k][YY]);
273 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
278 /* write the MM point charge data
280 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
282 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
283 pcgrad = fopen(orca_pcgradFilename, "r");
285 /* we read the gradient for the mm-atoms from the pcgrad file
287 /* we can skip the first line
289 if (fgets(buf, 300, pcgrad) == nullptr)
291 gmx_fatal(FARGS, "Unexpected end of ORCA output");
293 for (i = 0; i < mm->nrMMatoms; i++)
295 if (fgets(buf, 300, pcgrad) == nullptr)
297 gmx_fatal(FARGS, "Unexpected end of ORCA output");
300 sscanf(buf, "%lf%lf%lf\n", &MMgrad[i][XX], &MMgrad[i][YY], &MMgrad[i][ZZ]);
302 sscanf(buf, "%f%f%f\n", &MMgrad[i][XX], &MMgrad[i][YY], &MMgrad[i][ZZ]);
310 static void do_orca(char* orca_dir, char* basename)
313 /* make the call to the orca binary through system()
314 * The location of the binary is set through the
318 sprintf(buf, "%s/%s %s.inp >> %s.out", orca_dir, "orca", basename, basename);
319 fprintf(stderr, "Calling '%s'\n", buf);
320 if (system(buf) != 0)
322 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
326 real call_orca(const t_QMMMrec* qmmm, t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[])
328 /* normal orca jobs */
332 rvec * QMgrad, *MMgrad;
336 sprintf(exe, "%s", "orca");
337 snew(QMgrad, qm->nrQMatoms);
338 snew(MMgrad, mm->nrMMatoms);
340 write_orca_input(qmmm, qm, mm);
341 do_orca(qm->orca_dir, qm->orca_basename);
342 QMener = read_orca_output(QMgrad, MMgrad, qmmm, qm, mm);
343 /* put the QMMM forces in the force array and to the fshift
345 for (i = 0; i < qm->nrQMatoms; i++)
347 for (j = 0; j < DIM; j++)
349 f[i][j] = HARTREE_BOHR2MD * QMgrad[i][j];
350 fshift[i][j] = HARTREE_BOHR2MD * QMgrad[i][j];
353 for (i = 0; i < mm->nrMMatoms; i++)
355 for (j = 0; j < DIM; j++)
357 f[i + qm->nrQMatoms][j] = HARTREE_BOHR2MD * MMgrad[i][j];
358 fshift[i + qm->nrQMatoms][j] = HARTREE_BOHR2MD * MMgrad[i][j];
361 QMener = QMener * HARTREE2KJ * AVOGADRO;
367 /* end of orca sub routines */
369 #pragma GCC diagnostic pop