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Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix

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Karl Hammond
2022-09-28 22:09:26 -05:00
parent e22699197d
commit 1d4297e2dd
7 changed files with 597 additions and 50 deletions
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24
src/library.h
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@ -40,7 +40,8 @@
/** Data type constants for extracting data from atoms, computes and fixes
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py
* and fortran/lammps.f90 */
enum _LMP_DATATYPE_CONST {
LAMMPS_INT = 0, /*!< 32-bit integer (array) */
@ -54,7 +55,8 @@ enum _LMP_DATATYPE_CONST {
/** Style constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py
* and fortran/lammps.f90 */
enum _LMP_STYLE_CONST {
LMP_STYLE_GLOBAL = 0, /*!< return global data */
@ -64,7 +66,8 @@ enum _LMP_STYLE_CONST {
/** Type and size constants for extracting data from computes and fixes.
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py
* and fortran/lammps.f90 */
enum _LMP_TYPE_CONST {
LMP_TYPE_SCALAR = 0, /*!< return scalar */
@ -77,7 +80,8 @@ enum _LMP_TYPE_CONST {
/** Error codes to select the suitable function in the Error class
*
* Must be kept in sync with the equivalent constants in lammps/constants.py */
* Must be kept in sync with the equivalent constants in lammps/constants.py
* and fortran/lammps.f90 */
enum _LMP_ERROR_CONST {
LMP_ERROR_WARNING = 0, /*!< call Error::warning() */
@ -87,6 +91,17 @@ enum _LMP_ERROR_CONST {
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 lammps/constants.py
* and fortran/lammps.f90 */
enum _LMP_VAR_CONST {
LMP_VAR_EQUAL = 0, /*!< compatible with equal-style variables */
LMP_VAR_ATOM = 1, /*!< compatible with atom-style variables */
LMP_VAR_STRING = 2 /*!< return value will be a string (catch-all) */
};
/* Ifdefs to allow this file to be included in C and C++ programs */
#ifdef __cplusplus
@ -153,6 +168,7 @@ void *lammps_extract_atom(void *handle, const char *name);
void *lammps_extract_compute(void *handle, const char *, int, int);
void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
void *lammps_extract_variable(void *handle, const char *, const char *);
int lammps_extract_variable_datatype(void *handle, const char *name);
int lammps_set_variable(void *, char *, char *);
/* ----------------------------------------------------------------------