ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add lammps_last_thermo support to swig, plugin and fortran interface

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-06-08 19:12:59 -04:00
parent 5d4f9abf5b
commit ce38bb988d
4 changed files with 83 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
examples/COUPLE/plugin/liblammpsplugin.c
View File

@ -90,6 +90,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib)
ADDSYM(get_natoms);
ADDSYM(get_thermo);
ADDSYM(last_thermo);
ADDSYM(extract_box);
ADDSYM(reset_box);

1
examples/COUPLE/plugin/liblammpsplugin.h
View File

@ -133,6 +133,7 @@ struct _liblammpsplugin {
double (*get_natoms)(void *);
double (*get_thermo)(void *, const char *);
void *(*last_thermo)(void *, const char *, int);
void (*extract_box)(void *, double *, double *,
double *, double *, double *, int *, int *);

80
fortran/lammps.f90
View File

@ -87,10 +87,15 @@ MODULE LIBLAMMPS
INTEGER(c_int) :: scalar, vector, array
END TYPE lammps_type
TYPE lammps_dtype
INTEGER(c_int) :: i32, i64, r64, str
END TYPE lammps_dtype
TYPE lammps
TYPE(c_ptr) :: handle = c_null_ptr
TYPE(lammps_style) :: style
TYPE(lammps_type) :: type
TYPE(lammps_dtype) :: dtype
CONTAINS
PROCEDURE :: close => lmp_close
PROCEDURE :: error => lmp_error
@ -100,6 +105,7 @@ MODULE LIBLAMMPS
PROCEDURE :: commands_string => lmp_commands_string
PROCEDURE :: get_natoms => lmp_get_natoms
PROCEDURE :: get_thermo => lmp_get_thermo
PROCEDURE :: last_thermo => lmp_last_thermo
PROCEDURE :: extract_box => lmp_extract_box
PROCEDURE :: reset_box => lmp_reset_box
PROCEDURE :: memory_usage => lmp_memory_usage
@ -243,7 +249,7 @@ MODULE LIBLAMMPS
END TYPE lammps_data_baseclass
! Derived type for receiving LAMMPS data (in lieu of the ability to type cast
! pointers). Used for extract_compute, extract_atom
! pointers). Used for extract_compute, extract_atom, last_thermo
TYPE, EXTENDS(lammps_data_baseclass) :: lammps_data
INTEGER(c_int), POINTER :: i32 => NULL()
INTEGER(c_int), DIMENSION(:), POINTER :: i32_vec => NULL()
@ -439,6 +445,15 @@ MODULE LIBLAMMPS
TYPE(c_ptr), INTENT(IN), VALUE :: name
END FUNCTION lammps_get_thermo
FUNCTION lammps_last_thermo(handle,what,index) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(c_ptr) :: lammps_last_thermo
TYPE(c_ptr), INTENT(IN), VALUE :: handle
TYPE(c_ptr), INTENT(IN), VALUE :: what
INTEGER(c_int), INTENT(IN), VALUE :: index
END FUNCTION lammps_last_thermo
SUBROUTINE lammps_extract_box(handle,boxlo,boxhi,xy,yz,xz,pflags, &
boxflag) BIND(C)
IMPORT :: c_ptr, c_double, c_int
@ -995,6 +1010,10 @@ CONTAINS
lmp_open%type%scalar = LMP_TYPE_SCALAR
lmp_open%type%vector = LMP_TYPE_VECTOR
lmp_open%type%array = LMP_TYPE_ARRAY
lmp_open%dtype%i32 = LAMMPS_INT
lmp_open%dtype%i64 = LAMMPS_INT64
lmp_open%dtype%r64 = LAMMPS_DOUBLE
lmp_open%dtype%str = LAMMPS_STRING
! Assign constants for bigint and tagint for use elsewhere
SIZE_TAGINT = lmp_extract_setting(lmp_open, 'tagint')
@ -1103,6 +1122,65 @@ CONTAINS
CALL lammps_free(Cname)
END FUNCTION lmp_get_thermo
! equivalent function to lammps_last_thermo
FUNCTION lmp_last_thermo(self,what,index) RESULT(thermo_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: what
INTEGER(c_int) :: index
TYPE(lammps_data) :: thermo_data, type_data
INTEGER(c_int) :: datatype
TYPE(c_ptr) :: Cname, Cptr
! set data type for known cases
SELECT CASE (what)
CASE ('step')
IF (SIZE_BIGINT == 4_c_int) THEN
datatype = LAMMPS_INT
ELSE
datatype = LAMMPS_INT64
END IF
CASE ('num')
datatype = LAMMPS_INT
CASE ('type')
datatype = LAMMPS_INT
CASE ('keyword')
datatype = LAMMPS_STRING
CASE ('data')
Cname = f2c_string('type')
Cptr = lammps_last_thermo(self%handle,Cname,index-1)
type_data%lammps_instance => self
type_data%datatype = DATA_INT
CALL C_F_POINTER(Cptr, type_data%i32)
datatype = type_data%i32
CALL lammps_free(Cname)
CASE DEFAULT
datatype = -1
END SELECT
Cname = f2c_string(what)
Cptr = lammps_last_thermo(self%handle,Cname,index-1)
CALL lammps_free(Cname)
thermo_data%lammps_instance => self
SELECT CASE (datatype)
CASE (LAMMPS_INT)
thermo_data%datatype = DATA_INT
CALL C_F_POINTER(Cptr, thermo_data%i32)
CASE (LAMMPS_INT64)
thermo_data%datatype = DATA_INT64
CALL C_F_POINTER(Cptr, thermo_data%i64)
CASE (LAMMPS_DOUBLE)
thermo_data%datatype = DATA_DOUBLE
CALL C_F_POINTER(Cptr, thermo_data%r64)
CASE (LAMMPS_STRING)
thermo_data%datatype = DATA_STRING
thermo_data%str = c2f_string(Cptr)
CASE DEFAULT
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'Unknown pointer type in last_thermo')
END SELECT
END FUNCTION lmp_last_thermo
! equivalent subroutine to lammps_extract_box
SUBROUTINE lmp_extract_box(self, boxlo, boxhi, xy, yz, xz, pflags, boxflag)
CLASS(lammps), INTENT(IN) :: self

2
tools/swig/lammps.i
View File

@ -113,6 +113,7 @@ extern void lammps_commands_string(void *handle, const char *str);
extern double lammps_get_natoms(void *handle);
extern double lammps_get_thermo(void *handle, const char *keyword);
extern void *lammps_last_thermo(void *handle, const char *what, int index);
extern void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
double *xy, double *yz, double *xz,
int *pflags, int *boxflag);
@ -295,6 +296,7 @@ extern void lammps_commands_string(void *handle, const char *str);
extern double lammps_get_natoms(void *handle);
extern double lammps_get_thermo(void *handle, const char *keyword);
extern void *lammps_last_thermo(void *handle, const char *what, int index);
extern void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
double *xy, double *yz, double *xz,
int *pflags, int *boxflag);