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add library interface to Variable::internal_set()

This commit is contained in:
Axel Kohlmeyer 2024-01-24 03:51:18 -05:00
parent 54794a45de
commit c7a3571974
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GPG Key ID: D9B44E93BF0C375A
7 changed files with 200 additions and 17 deletions
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2
examples/COUPLE/plugin/liblammpsplugin.c
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@ -110,6 +110,8 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
ADDSYM(extract_variable);
ADDSYM(extract_variable_datatype);
ADDSYM(set_variable);
ADDSYM(set_string_variable);
ADDSYM(set_internal_variable);
ADDSYM(variable_info);
ADDSYM(gather_atoms);

6
examples/COUPLE/plugin/liblammpsplugin.h
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@ -152,9 +152,11 @@ struct _liblammpsplugin {
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 *);
void *(*extract_variable)(void *, const char *, const char *);
int (*extract_variable_datatype)(void *, const char *);
int (*set_variable)(void *, char *, char *);
int (*set_variable)(void *, const char *, const char *);
int (*set_string_variable)(void *, const char *, const char *);
int (*set_internal_variable)(void *, const char *, double);
int (*variable_info)(void *, int, char *, int);
void (*gather_atoms)(void *, const char *, int, int, void *);

54
fortran/lammps.f90
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@ -118,6 +118,8 @@ MODULE LIBLAMMPS
PROCEDURE :: extract_fix => lmp_extract_fix
PROCEDURE :: extract_variable => lmp_extract_variable
PROCEDURE :: set_variable => lmp_set_variable
PROCEDURE :: set_string_variable => lmp_set_string_variable
PROCEDURE :: set_internal_variable => lmp_set_internal_variable
PROCEDURE, PRIVATE :: lmp_gather_atoms_int
PROCEDURE, PRIVATE :: lmp_gather_atoms_double
GENERIC :: gather_atoms => lmp_gather_atoms_int, &
@ -557,6 +559,21 @@ MODULE LIBLAMMPS
INTEGER(c_int) :: lammps_set_variable
END FUNCTION lammps_set_variable
FUNCTION lammps_set_string_variable(handle, name, str) BIND(C)
IMPORT :: c_int, c_ptr
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, name, str
INTEGER(c_int) :: lammps_set_string_variable
END FUNCTION lammps_set_string_variable
FUNCTION lammps_set_internal_variable(handle, name, val) BIND(C)
IMPORT :: c_int, c_ptr, c_double
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, name
REAL(c_double), VALUE :: val
INTEGER(c_int) :: lammps_set_internal_variable
END FUNCTION lammps_set_internal_variable
SUBROUTINE lammps_gather_atoms(handle, name, type, count, data) BIND(C)
IMPORT :: c_int, c_ptr
IMPLICIT NONE
@ -1631,6 +1648,43 @@ CONTAINS
END IF
END SUBROUTINE lmp_set_variable
! equivalent function to lammps_set_string_variable
SUBROUTINE lmp_set_string_variable(self, name, str)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: name, str
INTEGER :: err
TYPE(c_ptr) :: Cstr, Cname
Cstr = f2c_string(str)
Cname = f2c_string(name)
err = lammps_set_string_variable(self%handle, Cname, Cstr)
CALL lammps_free(Cname)
CALL lammps_free(Cstr)
IF (err /= 0) THEN
CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
'WARNING: unable to set string variable "' // name &
// '" [Fortran/set_variable]')
END IF
END SUBROUTINE lmp_set_string_variable
! equivalent function to lammps_set_internal_variable
SUBROUTINE lmp_set_internal_variable(self, name, val)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: name
REAL(KIND=c_double), INTENT(IN) :: val
INTEGER :: err
TYPE(c_ptr) :: Cstr, Cname
Cname = f2c_string(name)
err = lammps_set_internal_variable(self%handle, Cname, val)
CALL lammps_free(Cname)
IF (err /= 0) THEN
CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
'WARNING: unable to set internal variable "' // name &
// '" [Fortran/set_variable]')
END IF
END SUBROUTINE lmp_set_internal_variable
! equivalent function to lammps_gather_atoms (for integers)
SUBROUTINE lmp_gather_atoms_int(self, name, count, data)
CLASS(lammps), INTENT(IN) :: self

50
python/lammps/core.py
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@ -282,6 +282,8 @@ class lammps(object):
self.lib.lammps_config_accelerator.argtypes = [c_char_p, c_char_p, c_char_p]
self.lib.lammps_set_variable.argtypes = [c_void_p, c_char_p, c_char_p]
self.lib.lammps_set_string_variable.argtypes = [c_void_p, c_char_p, c_char_p]
self.lib.lammps_set_internal_variable.argtypes = [c_void_p, c_char_p, c_double]
self.lib.lammps_has_style.argtypes = [c_void_p, c_char_p, c_char_p]
@ -1252,6 +1254,8 @@ class lammps(object):
def set_variable(self,name,value):
"""Set a new value for a LAMMPS string style variable
.. deprecated:: TBD
This is a wrapper around the :cpp:func:`lammps_set_variable`
function of the C-library interface.
@ -1271,6 +1275,52 @@ class lammps(object):
# -------------------------------------------------------------------------
def set_string_variable(self,name,value):
"""Set a new value for a LAMMPS string style variable
.. versionadded:: TBD
This is a wrapper around the :cpp:func:`lammps_set_string_variable`
function of the C-library interface.
:param name: name of the variable
:type name: string
:param value: new variable value
:type value: any. will be converted to a string
:return: either 0 on success or -1 on failure
:rtype: int
"""
if name: name = name.encode()
else: return -1
if value: value = str(value).encode()
else: return -1
with ExceptionCheck(self):
return self.lib.lammps_set_string_variable(self.lmp,name,value)
# -------------------------------------------------------------------------
def set_internal_variable(self,name,value):
"""Set a new value for a LAMMPS internal style variable
.. versionadded:: TBD
This is a wrapper around the :cpp:func:`lammps_set_internal_variable`
function of the C-library interface.
:param name: name of the variable
:type name: string
:param value: new variable value
:type value: float or compatible. will be converted to float
:return: either 0 on success or -1 on failure
:rtype: int
"""
if name: name = name.encode()
else: return -1
with ExceptionCheck(self):
return self.lib.lammps_set_internal_variable(self.lmp,name,value)
# -------------------------------------------------------------------------
# return vector of atom properties gathered across procs
# 3 variants to match src/library.cpp
# name = atom property recognized by LAMMPS in atom->extract()

81
src/library.cpp
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@ -2451,19 +2451,59 @@ int lammps_extract_variable_datatype(void *handle, const char *name)
}
/* ---------------------------------------------------------------------- */
// for printing obsolete function call warning only once
static int set_variable_deprecated_flag = 1;
/** Set the value of a string-style variable.
*
* This function assigns a new value from the string str to the
* string-style variable name. Returns -1 if a variable of that
* name does not exist or is not a string-style variable, otherwise 0.
*
\verbatim embed:rst
.. deprecated:: TBD
This function assigns a new value from the string str to the
string-style variable *name*. Returns -1 if a variable of that
name does not exist or is not a string-style variable, otherwise 0.
.. warning::
This function is deprecated and :cpp:func:`lammps_set_string_variable`
should be used instead.
\endverbatim
* \param handle pointer to a previously created LAMMPS instance
* \param name name of the variable
* \param str new value of the variable
* \return 0 on success or -1 on failure */
int lammps_set_variable(void *handle, const char *name, const char *str)
{
if (set_variable_deprecated_flag) {
fprintf(stderr,"Using the 'lammps_set_variable()' function is deprecated. "
"Please use 'lammps_set_string_variable()' instead.\n");
set_variable_deprecated_flag = 0;
}
return lammps_set_string_variable(handle, name, str);
}
/* ---------------------------------------------------------------------- */
/** Set the value of a string-style variable.
\verbatim embed:rst
.. versionadded:: TBD
This function assigns a new value from the string str to the
string-style variable *name*. Returns -1 if a variable of that
name does not exist or is not a string-style variable, otherwise 0.
\endverbatim
* \param handle pointer to a previously created LAMMPS instance
* \param name name of the variable
* \param str new value of the variable
* \return 0 on success or -1 on failure
*/
int lammps_set_variable(void *handle, char *name, char *str)
int lammps_set_string_variable(void *handle, const char *name, const char *str)
{
auto lmp = (LAMMPS *) handle;
int err = -1;
@ -2477,6 +2517,35 @@ int lammps_set_variable(void *handle, char *name, char *str)
return err;
}
/* ---------------------------------------------------------------------- */
/** Set the value of an internal-style variable.
*
* This function assigns a new value value to an internal-style variable.
* Returns -1 if a variable of that name does not exist or is not an
* internal-style variable, otherwise 0.
*
* \param handle pointer to a previously created LAMMPS instance
* \param name name of the variable
* \param value new value of the variable
* \return 0 on success or -1 on failure
*/
int lammps_set_internal_variable(void *handle, const char *name, double value)
{
auto lmp = (LAMMPS *) handle;
BEGIN_CAPTURE
{
int ivar = lmp->input->variable->find(name);
if (ivar < 0) return -1;
if (lmp->input->variable->internalstyle(ivar)) {
lmp->input->variable->internal_set(ivar, value);
return 0;
}
}
END_CAPTURE
return -1;
}
/* ---------------------------------------------------------------------- */

4
src/library.h
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@ -177,7 +177,9 @@ 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 *handle, char *name, char *str);
int lammps_set_variable(void *handle, const char *name, const char *str);
int lammps_set_string_variable(void *handle, const char *name, const char *str);
int lammps_set_internal_variable(void *handle, const char *name, double value);
int lammps_variable_info(void *handle, int idx, char *buf, int bufsize);
/* ----------------------------------------------------------------------

20
tools/swig/lammps.i
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@ -129,11 +129,13 @@ extern void *lammps_extract_global(void *handle, const char *name);
extern int lammps_extract_atom_datatype(void *handle, const char *name);
extern void *lammps_extract_atom(void *handle, const char *name);
extern void *lammps_extract_compute(void *handle, char *id, int, int);
extern void *lammps_extract_fix(void *handle, char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, char *, char *);
extern void *lammps_extract_compute(void *handle, const char *id, int, int);
extern void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, const char *, const char *);
extern int lammps_extract_variable_datatype(void *handle, const char *name);
extern int lammps_set_variable(void *, char *, char *);
extern int lammps_set_variable(void *, const char *, const char *);
extern int lammps_set_string_variable(void *, const char *, const char *);
extern int lammps_set_internal_variable(void *, const char *, double);
extern void lammps_gather_atoms(void *, char *, int, int, void *);
extern void lammps_gather_atoms_concat(void *, char *, int, int, void *);
@ -312,11 +314,13 @@ extern void *lammps_extract_global(void *handle, const char *name);
extern int lammps_extract_atom_datatype(void *handle, const char *name);
extern void *lammps_extract_atom(void *handle, const char *name);
extern void *lammps_extract_compute(void *handle, char *id, int, int);
extern void *lammps_extract_fix(void *handle, char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, char *, char *);
extern void *lammps_extract_compute(void *handle, const char *id, int, int);
extern void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
extern void *lammps_extract_variable(void *handle, const char *, const char *);
extern int lammps_extract_variable_datatype(void *handle, const char *name);
extern int lammps_set_variable(void *, char *, char *);
extern int lammps_set_variable(void *, const char *, const char *);
extern int lammps_set_string_variable(void *, const char *, const char *);
extern int lammps_set_internal_variable(void *, const char *, double);
extern void lammps_gather_atoms(void *, char *, int, int, void *);
extern void lammps_gather_atoms_concat(void *, char *, int, int, void *);