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lammps/lib/qmmm/libqmmm.h
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libqmmm.h
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/*
* This file is distributed under the terms of the
* GNU General Public License. See the file `License'
* in the root directory of the present distribution,
* or http://www.gnu.org/copyleft/gpl.txt .
*
* common definitions, APIs and global data for QM/MM interface
*/
#ifndef QE_LIBQMMM_H
#define QE_LIBQMMM_H
#ifdef __cplusplus
extern "C" {
#endif
/* transport method for data exchange between QM and MM codes */
#define QMMM_COMM_NONE 0
#define QMMM_COMM_MPI 1
#define QMMM_COMM_SHM 2
/* type or "level" of QM/MM coupling */
#define QMMM_MODE_OFF -1
#define QMMM_MODE_NONE 0
#define QMMM_MODE_MECH 1
#define QMMM_MODE_ELEC 2
/* flag indicating the role of this process in a QM/MM calculation */
#define QMMM_ROLE_QM 1
#define QMMM_ROLE_MASTER 2
#define QMMM_ROLE_SLAVE 3
#define QMMM_OK 0
#define QMMM_ERROR -1
/* container struct for global QM/MM configuration information */
typedef struct {
int comm_mode, qmmm_mode; /* communication and coupling mode */
char *qmdir, *madir, *sldir; /* directories to run codes in */
char *qminp, *mainp, *slinp; /* input files for codes */
char *qmout, *maout, *slout; /* stdout files for codes */
char *qmcmd, *macmd, *slcmd; /* command to run codes (SHMEM only) */
char *qmarg, *maarg, *slarg; /* extra flags to pass to code */
int verbose; /* verbosity level */
int role; /* role of this rank */
int steps; /* number of MD steps */
int nmm; /* tasks reserved for MD (master and slave) */
char *restart; /* name of (MM) restart file */
char *handle; /* handle for SHEMEM communication */
int my_comm, qm_comm, mm_comm; /* MPI communicators, Fortran-style */
} qmmm_config_t;
/* declare a global variable for the QM/MM setup.
thus there can be only one QM/MM coupling currently */
extern qmmm_config_t qmmmcfg;
/* read and parse global QM/MM configuration file and
* store the result in a qmmm_config_t struct */
int read_qmmm_config(const char *, qmmm_config_t *);
/* write out the global QM/MM configuration file in
* the same format as the read function can parse */
int write_qmmm_config(const char *, qmmm_config_t *);
/* perform consistency checks on a qmmm_config_t struct */
const char *check_qmmm_config(qmmm_config_t *);
/* free storage associated with qmmm_config_t struct */
void free_qmmm_config(qmmm_config_t *);
#ifdef __cplusplus
}
#endif
#endif /* QE_LIBQMMM_H */
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