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update prototypes and struct entries for liblammpsplugin. port to windows.

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This commit is contained in:
Axel Kohlmeyer
2022-10-28 21:13:17 -04:00
parent e68b0b442e
commit 38335a4d47
2 changed files with 147 additions and 14 deletions
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105
examples/COUPLE/plugin/liblammpsplugin.h
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@ -28,11 +28,71 @@
#define LAMMPS_SMALLBIG
#endif
#if defined(LAMMPS_LIB_MPI)
#include <mpi.h>
#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
#include <inttypes.h> /* for int64_t */
#endif
#if defined(LAMMPS_BIGBIG) || defined(LAMMPS_SMALLBIG)
#include <stdint.h> /* for int64_t */
#endif
/* The following must be kept in sync with the equivalent constants in
* python/lammps/constants.py, fortran/lammps.f90, tools/swig/lammps.i,
* and examples/COUPLE/plugin/liblammpsplugin.h */
/* Data type constants for extracting data from atoms, computes and fixes */
enum _LMP_DATATYPE_CONST {
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
LAMMPS_INT_2D = 1, /*!< two-dimensional 32-bit integer array */
LAMMPS_DOUBLE = 2, /*!< 64-bit double (array) */
LAMMPS_DOUBLE_2D = 3, /*!< two-dimensional 64-bit double array */
LAMMPS_INT64 = 4, /*!< 64-bit integer (array) */
LAMMPS_INT64_2D = 5, /*!< two-dimensional 64-bit integer array */
LAMMPS_STRING = 6 /*!< C-String */
};
/* Style constants for extracting data from computes and fixes. */
enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL = 0, /*!< return global data */
LMP_STYLE_ATOM = 1, /*!< return per-atom data */
LMP_STYLE_LOCAL = 2 /*!< return local data */
};
/* Type and size constants for extracting data from computes and fixes. */
enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR = 0, /*!< return scalar */
LMP_TYPE_VECTOR = 1, /*!< return vector */
LMP_TYPE_ARRAY = 2, /*!< return array */
LMP_SIZE_VECTOR = 3, /*!< return length of vector */
LMP_SIZE_ROWS = 4, /*!< return number of rows */
LMP_SIZE_COLS = 5 /*!< return number of columns */
};
/* Error codes to select the suitable function in the Error class */
enum _LMP_ERROR_CONST {
LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
LMP_ERROR_ONE = 1, /*!< called from one MPI rank */
LMP_ERROR_ALL = 2, /*!< called from all MPI ranks */
LMP_ERROR_WORLD = 4, /*!< error on Comm::world */
LMP_ERROR_UNIVERSE = 8 /*!< error on Comm::universe */
};
/** Variable style constants for extracting data from variables.
*
* Must be kept in sync with the equivalent constants in python/lammps/constants.py,
* fortran/lammps.f90, and tools/swig/lammps.i */
enum _LMP_VAR_CONST {
LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */
LMP_VAR_VECTOR = 2, /*!< compatible with vector-style variables */
LMP_VAR_STRING = 3 /*!< return value will be a string (catch-all) */
};
#ifdef __cplusplus
extern "C" {
#endif
@ -49,7 +109,9 @@ struct _liblammpsplugin {
int abiversion;
int has_exceptions;
void *handle;
#if defined(LAMMPS_LIB_MPI)
void *(*open)(int, char **, MPI_Comm, void **);
#endif
void *(*open_no_mpi)(int, char **, void **);
void *(*open_fortran)(int, char **, void **, int);
void (*close)(void *);
@ -59,13 +121,15 @@ struct _liblammpsplugin {
void (*kokkos_finalize)();
void (*python_finalize)();
void (*error)(void *, int, const char *);
void (*file)(void *, char *);
char *(*command)(void *, const char *);
void (*commands_list)(void *, int, const char **);
void (*commands_string)(void *, const char *);
double (*get_natoms)(void *);
double (*get_thermo)(void *, char *);
double (*get_thermo)(void *, const char *);
void (*extract_box)(void *, double *, double *,
double *, double *, double *, int *, int *);
@ -78,12 +142,13 @@ struct _liblammpsplugin {
int *(*extract_global_datatype)(void *, const char *);
void *(*extract_global)(void *, const char *);
void *(*extract_atom_datatype)(void *, const char *);
int *(*extract_atom_datatype)(void *, const char *);
void *(*extract_atom)(void *, const char *);
void *(*extract_compute)(void *, const char *, int, int);
void *(*extract_fix)(void *, const char *, int, int, int, int);
void *(*extract_variable)(void *, const char *, char *);
int (*extract_variable_datatype)(void *, const char *);
int (*set_variable)(void *, char *, char *);
void (*gather_atoms)(void *, char *, int, int, void *);
@ -93,22 +158,26 @@ struct _liblammpsplugin {
void (*scatter_atoms_subset)(void *, char *, int, int, int, int *, void *);
void (*gather_bonds)(void *, void *);
void (*gather)(void *, char *, int, int, void *);
void (*gather_concat)(void *, char *, int, int, void *);
void (*gather_subset)(void *, char *, int, int, int, int *,void *);
void (*scatter)(void *, char *, int, int, void *);
void (*scatter_subset)(void *, char *, int, int, int, int *, void *);
// lammps_create_atoms() takes tagint and imageint as args
// ifdef insures they are compatible with rest of LAMMPS
// caller must match to how LAMMPS library is built
#ifndef LAMMPS_BIGBIG
void (*create_atoms)(void *, int, int *, int *, double *,
double *, int *, int);
void (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
#else
void (*create_atoms)(void *, int, int64_t *, int *, double *,
double *, int64_t *, int);
void (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int);
#endif
int (*find_pair_neighlist)(void *, const char *, int, int, int);
int (*find_fix_neighlist)(void *, const char *, int);
int (*find_compute_neighlist)(void *, char *, int);
int (*find_compute_neighlist)(void *, const char *, int);
int (*neighlist_num_elements)(void *, int);
void (*neighlist_element_neighbors)(void *, int, int, int *, int *, int **);
@ -141,8 +210,16 @@ struct _liblammpsplugin {
int (*plugin_count)();
int (*plugin_name)(int, char *, char *, int);
void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void*);
void (*fix_external_get_force)(void *, const char *);
#if !defined(LAMMPS_BIGBIG)
int (*encode_image_flags)(int, int, int);
void (*decode_image_flags)(int, int *);
#else
int64_t (*encode_image_flags)(int, int, int);
void (*decode_image_flags)(int64_t, int *);
#endif
void (*set_fix_external_callback)(void *, const char *, FixExternalFnPtr, void *);
double **(*fix_external_get_force)(void *, const char *);
void (*fix_external_set_energy_global)(void *, const char *, double);
void (*fix_external_set_energy_peratom)(void *, const char *, double *);
void (*fix_external_set_virial_global)(void *, const char *, double *);
@ -150,6 +227,8 @@ struct _liblammpsplugin {
void (*fix_external_set_vector_length)(void *, const char *, int);
void (*fix_external_set_vector)(void *, const char *, int, double);
void (*flush_buffers)(void *);
void (*free)(void *);
void (*is_running)(void *);
@ -157,6 +236,8 @@ struct _liblammpsplugin {
int (*has_error)(void *);
int (*get_last_error_message)(void *, char *, int);
int (*python_api_version)();
};
typedef struct _liblammpsplugin liblammpsplugin_t;