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

examples/COUPLE/plugin/liblammpsplugin.c

@@ -18,10 +18,29 @@
    a LAMMPS plugin to some other software.
 */
 
-#include "library.h"
 #include "liblammpsplugin.h"
-#include <stdlib.h>
+
+#if defined(_WIN32)
+
+#ifndef WIN32_LEAN_AND_MEAN
+#define WIN32_LEAN_AND_MEAN
+#endif
+
+#if defined(_WIN32_WINNT)
+#undef _WIN32_WINNT
+#endif
+
+// target Windows version is windows 7 and later
+#define _WIN32_WINNT _WIN32_WINNT_WIN7
+#define PSAPI_VERSION 2
+
+#include <windows.h>
+#else
 #include <dlfcn.h>
+#endif
+
+#include <stdlib.h>
+
 
 liblammpsplugin_t *liblammpsplugin_load(const char *lib)
 {
@@ -29,14 +48,26 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   void *handle;
 
   if (lib == NULL) return NULL;
+
+#ifdef _WIN32
+  handle = (void *) LoadLibrary(lib);
+#else
   handle = dlopen(lib,RTLD_NOW|RTLD_GLOBAL);
+#endif
   if (handle == NULL) return NULL;
 
   lmp = (liblammpsplugin_t *) malloc(sizeof(liblammpsplugin_t));
   lmp->handle = handle;
 
+#ifdef _WIN32
+#define ADDSYM(symbol) lmp->symbol = (void *) GetProcAddress((HINSTANCE) handle, "lammps_" #symbol)
+#else
 #define ADDSYM(symbol) lmp->symbol = dlsym(handle,"lammps_" #symbol)
+#endif
+
+#if defined(LAMMPS_LIB_MPI)
   ADDSYM(open);
+#endif
   ADDSYM(open_no_mpi);
   ADDSYM(open_fortran);
   ADDSYM(close);
@@ -46,6 +77,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(kokkos_finalize);
   ADDSYM(python_finalize);
 
+  ADDSYM(error);
+
   ADDSYM(file);
   ADDSYM(command);
   ADDSYM(commands_list);
@@ -70,6 +103,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(extract_compute);
   ADDSYM(extract_fix);
   ADDSYM(extract_variable);
+  ADDSYM(extract_variable_datatype);
   ADDSYM(set_variable);
 
   ADDSYM(gather_atoms);
@@ -77,8 +111,15 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(gather_atoms_subset);
   ADDSYM(scatter_atoms);
   ADDSYM(scatter_atoms_subset);
+
   ADDSYM(gather_bonds);
 
+  ADDSYM(gather);
+  ADDSYM(gather_concat);
+  ADDSYM(gather_subset);
+  ADDSYM(scatter);
+  ADDSYM(scatter_subset);
+
   ADDSYM(create_atoms);
 
   ADDSYM(find_pair_neighlist);
@@ -116,6 +157,9 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(plugin_count);
   ADDSYM(plugin_name);
 
+  ADDSYM(encode_image_flags);
+  ADDSYM(decode_image_flags);
+
   ADDSYM(set_fix_external_callback);
   ADDSYM(fix_external_get_force);
   ADDSYM(fix_external_set_energy_global);
@@ -125,6 +169,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   ADDSYM(fix_external_set_vector_length);
   ADDSYM(fix_external_set_vector);
 
+  ADDSYM(flush_buffers);
+
   ADDSYM(free);
 
   ADDSYM(is_running);
@@ -139,6 +185,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
   lmp->has_error = NULL;
   lmp->get_last_error_message = NULL;
 #endif
+
+  ADDSYM(python_api_version);
   return lmp;
 }
 
@@ -147,7 +195,11 @@ int liblammpsplugin_release(liblammpsplugin_t *lmp)
   if (lmp == NULL) return 1;
   if (lmp->handle == NULL) return 2;
 
+#ifdef _WIN32
+  FreeLibrary((HINSTANCE) handle);
+#else
   dlclose(lmp->handle);
+#endif
   free((void *)lmp);
   return 0;
 }

examples/COUPLE/plugin/liblammpsplugin.h

@@ -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 *);
@@ -94,21 +159,25 @@ struct _liblammpsplugin {
 
   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 *,
+ void (*create_atoms)(void *, int, int *, int *, double *, double *, int *, int);
-                      double *, int *, int);
 #else
-  void (*create_atoms)(void *, int, int64_t *, int *, double *,
+  void (*create_atoms)(void *, int, int64_t *, int *, double *, double *, int64_t *, int);
-                       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);
 
+#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 *);
-  void (*fix_external_get_force)(void *, const char *);
+  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;