elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
# nothing to do
else(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
- MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, None")
+ MESSAGE(FATAL_ERROR "Invalid QM/MM program option: ${GMX_QMMM_PROGRAM}. Choose one of: Gaussian, Mopac, Gamess, Orca, None")
endif(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
- # Process FFT library settings
+ # Process FFT library settings - if not OpenMM build
string(TOUPPER ${GMX_FFT_LIBRARY} ${GMX_FFT_LIBRARY})
if(${GMX_FFT_LIBRARY} STREQUAL "FFTW3")
# MESSAGE(STATUS "Using external FFT library - fftw3")
AC_DEFINE(GMX_QMMM_MOPAC,,[Use (modified) Mopac 7 for QM-MM calculations])
fi
-
-
++
+AC_ARG_WITH(qmmm_orca,
+ [AC_HELP_STRING([--without-qmmm-mopac],
+ [Use ORCA for QM-MM])],,with_qmmm_orca=no)
+if test "$with_qmmm_orca"="yes"; then
+ AC_DEFINE(GMX_QMMM_ORCA,,[Use ORCA for QM-MM calculations])
+fi
+
+
+ AC_ARG_WITH(dlopen,
+ [AC_HELP_STRING([--without-dlopen],
+ [do not compile with dlopen, needed to read VMD]
+ [supported file formats])],,with_dlopen=yes)
+
+
+
############################################################
# Add some debug info: Who is building, and on what machine?
############################################################
#include <config.h>
#endif
+ #ifdef __cplusplus
+ extern "C" {
+ #endif
+
typedef struct {
- int nrQMatoms; /* total nr of QM atoms */
- rvec *xQM; /* shifted to center of box */
- int *indexQM; /* atom i = atom indexQM[i] in mdrun */
- int *atomicnumberQM;/* atomic numbers of QM atoms */
- real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
- int *shiftQM;
- int QMcharge; /* charge of the QM system */
- int multiplicity; /* multipicity (no of unpaired eln) */
- int QMmethod; /* see enums.h for all methods */
- int QMbasis; /* see enums.h for all bases */
- int nelectrons; /* total number of elecs in QM region*/
- bool bTS; /* Optimize a TS, only steep, no md */
- bool bOPT; /* Optimize QM subsys, only steep, no md */
- bool *frontatoms; /* qm atoms on the QM side of a QM-MM bond */
- /* Gaussian specific stuff */
- int nQMcpus; /* no. of CPUs used for the QM calc. */
- int QMmem; /* memory for the gaussian calc. */
- int accuracy; /* convergence criterium (E(-x)) */
- bool cpmcscf; /* using cpmcscf(l1003)*/
- char *gauss_dir;
- char *gauss_exe;
- char *devel_dir;
- real *c6;
- real *c12;
- /* Surface hopping stuff */
- bool bSH; /* surface hopping (diabatic only) */
- real SAon; /* at which energy gap the SA starts */
- real SAoff; /* at which energy gap the SA stops */
- int SAsteps; /* stepwise switchinng on the SA */
- int SAstep; /* current state of SA */
- int CIdim;
- real *CIvec1;
- real *CIvec2;
- real *CIvec1old;
- real *CIvec2old;
- ivec SHbasis;
- int CASelectrons;
- int CASorbitals;
+ int nrQMatoms; /* total nr of QM atoms */
+ rvec *xQM; /* shifted to center of box */
+ int *indexQM; /* atom i = atom indexQM[i] in mdrun */
+ int *atomicnumberQM;/* atomic numbers of QM atoms */
+ real *QMcharges; /* atomic charges of QM atoms(ONIOM) */
+ int *shiftQM;
+ int QMcharge; /* charge of the QM system */
+ int multiplicity; /* multipicity (no of unpaired eln) */
+ int QMmethod; /* see enums.h for all methods */
+ int QMbasis; /* see enums.h for all bases */
+ int nelectrons; /* total number of elecs in QM region*/
+ bool bTS; /* Optimize a TS, only steep, no md */
+ bool bOPT; /* Optimize QM subsys, only steep, no md */
+ bool *frontatoms; /* qm atoms on the QM side of a QM-MM bond */
+ /* Gaussian specific stuff */
+ int nQMcpus; /* no. of CPUs used for the QM calc. */
+ int QMmem; /* memory for the gaussian calc. */
+ int accuracy; /* convergence criterium (E(-x)) */
+ bool cpmcscf; /* using cpmcscf(l1003)*/
+ char *gauss_dir;
+ char *gauss_exe;
+ char *devel_dir;
+ char *orca_basename; /* basename for I/O with orca */
+ real *c6;
+ real *c12;
+ /* Surface hopping stuff */
+ bool bSH; /* surface hopping (diabatic only) */
+ real SAon; /* at which energy gap the SA starts */
+ real SAoff; /* at which energy gap the SA stops */
+ int SAsteps; /* stepwise switchinng on the SA */
+ int SAstep; /* current state of SA */
+ int CIdim;
+ real *CIvec1;
+ real *CIvec2;
+ real *CIvec1old;
+ real *CIvec2old;
+ ivec SHbasis;
+ int CASelectrons;
+ int CASorbitals;
} t_QMrec;
typedef struct {
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