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add comment that this file needs to be updated when APIs are added

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Axel Kohlmeyer
2022-10-28 21:13:50 -04:00
parent 38335a4d47
commit 78910eb0e1
3 changed files with 12 additions and 12 deletions
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3
fortran/lammps.f90
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@ -44,7 +44,8 @@ MODULE LIBLAMMPS
! Data type constants for extracting data from global, atom, compute, and fix ! Data type constants for extracting data from global, atom, compute, and fix
! !
! Must be kept in sync with the equivalent declarations in ! Must be kept in sync with the equivalent declarations in
! src/library.h and python/lammps/constants.py ! src/library.h, python/lammps/constants.py, tools/swig/lammps.i,
! and examples/COUPLE/plugin/liblammpsplugin.h
! !
! These are NOT part of the API (the part the user sees) ! These are NOT part of the API (the part the user sees)
INTEGER(c_int), PARAMETER :: & INTEGER(c_int), PARAMETER :: &

4
python/lammps/constants.py
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@ -22,8 +22,8 @@ LAMMPS_INT64 = 4
LAMMPS_INT64_2D = 5 LAMMPS_INT64_2D = 5
LAMMPS_STRING = 6 LAMMPS_STRING = 6
# these must be kept in sync with the enums in src/library.h, tools/swig/lammps.i # these must be kept in sync with the enums in src/library.h, tools/swig/lammps.i,
# and the constants in fortran/lammps.f90 # examples/COUPLE/plugin/liblammpsplugin.h, and the constants in fortran/lammps.f90
LMP_STYLE_GLOBAL = 0 LMP_STYLE_GLOBAL = 0
LMP_STYLE_ATOM = 1 LMP_STYLE_ATOM = 1
LMP_STYLE_LOCAL = 2 LMP_STYLE_LOCAL = 2

17
src/library.h
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@ -41,7 +41,7 @@
/** Data type constants for extracting data from atoms, computes and fixes /** Data type constants for extracting data from atoms, computes and fixes
* *
* Must be kept in sync with the equivalent constants in python/lammps/constants.py, * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
* fortran/lammps.f90, and tools/swig/lammps.i */ * fortran/lammps.f90, tools/swig/lammps.i, examples/COUPLE/plugin/liblammpsplugin.h */
enum _LMP_DATATYPE_CONST { enum _LMP_DATATYPE_CONST {
LAMMPS_INT = 0, /*!< 32-bit integer (array) */ LAMMPS_INT = 0, /*!< 32-bit integer (array) */
@ -56,7 +56,7 @@ enum _LMP_DATATYPE_CONST {
/** Style constants for extracting data from computes and fixes. /** Style constants for extracting data from computes and fixes.
* *
* Must be kept in sync with the equivalent constants in python/lammps/constants.py, * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
* fortran/lammps.f90, and tools/swig/lammps.i */ * fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h */
enum _LMP_STYLE_CONST { enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL = 0, /*!< return global data */ LMP_STYLE_GLOBAL = 0, /*!< return global data */
@ -67,7 +67,7 @@ enum _LMP_STYLE_CONST {
/** Type and size constants for extracting data from computes and fixes. /** Type and size constants for extracting data from computes and fixes.
* *
* Must be kept in sync with the equivalent constants in python/lammps/constants.py, * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
* fortran/lammps.f90, and tools/swig/lammps.i */ * fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h */
enum _LMP_TYPE_CONST { enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR = 0, /*!< return scalar */ LMP_TYPE_SCALAR = 0, /*!< return scalar */
@ -81,7 +81,7 @@ enum _LMP_TYPE_CONST {
/** Error codes to select the suitable function in the Error class /** Error codes to select the suitable function in the Error class
* *
* Must be kept in sync with the equivalent constants in python/lammps/constants.py, * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
* fortran/lammps.f90, and tools/swig/lammps.i */ * fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h */
enum _LMP_ERROR_CONST { enum _LMP_ERROR_CONST {
LMP_ERROR_WARNING = 0, /*!< call Error::warning() */ LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
@ -94,7 +94,7 @@ enum _LMP_ERROR_CONST {
/** Variable style constants for extracting data from variables. /** Variable style constants for extracting data from variables.
* *
* Must be kept in sync with the equivalent constants in python/lammps/constants.py, * Must be kept in sync with the equivalent constants in python/lammps/constants.py,
* fortran/lammps.f90, and tools/swig/lammps.i */ * fortran/lammps.f90, tools/swig/lammps.i, and examples/COUPLE/plugin/liblammpsplugin.h */
enum _LMP_VAR_CONST { enum _LMP_VAR_CONST {
LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */ LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
@ -260,15 +260,14 @@ void lammps_decode_image_flags(int64_t image, int *flags);
#if defined(LAMMPS_BIGBIG) #if defined(LAMMPS_BIGBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **); typedef void (*FixExternalFnPtr)(void *, int64_t, int, int64_t *, double **, double **);
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr,
void *ptr);
#elif defined(LAMMPS_SMALLBIG) #elif defined(LAMMPS_SMALLBIG)
typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **); typedef void (*FixExternalFnPtr)(void *, int64_t, int, int *, double **, double **);
void lammps_set_fix_external_callback(void *, const char *, FixExternalFnPtr, void *);
#else #else
typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **); typedef void (*FixExternalFnPtr)(void *, int, int, int *, double **, double **);
void lammps_set_fix_external_callback(void *, const char *, FixExternalFnPtr, void *);
#endif #endif
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr,
void *ptr);
double **lammps_fix_external_get_force(void *handle, const char *id); double **lammps_fix_external_get_force(void *handle, const char *id);
void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng); void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng);
void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng); void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng);