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add library interface to Variable::internal_set()

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This commit is contained in:
Axel Kohlmeyer
2024-01-24 03:51:18 -05:00
parent 54794a45de
commit c7a3571974
7 changed files with 200 additions and 17 deletions
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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