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add a lammps_eval() function to the C library interface and all derived wrappers

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This commit is contained in:
Axel Kohlmeyer
2025-01-12 00:39:18 -05:00
parent be596cca0c
commit dce1231052
9 changed files with 94 additions and 2 deletions
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24
fortran/lammps.f90
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@ -126,6 +126,7 @@ MODULE LIBLAMMPS
PROCEDURE :: set_variable => lmp_set_variable
PROCEDURE :: set_string_variable => lmp_set_string_variable
PROCEDURE :: set_internal_variable => lmp_set_internal_variable
PROCEDURE :: eval => lmp_eval
PROCEDURE, PRIVATE :: lmp_gather_atoms_int
PROCEDURE, PRIVATE :: lmp_gather_atoms_double
GENERIC :: gather_atoms => lmp_gather_atoms_int, &
@ -618,7 +619,14 @@ MODULE LIBLAMMPS
INTEGER(c_int) :: lammps_set_internal_variable
END FUNCTION lammps_set_internal_variable
SUBROUTINE lammps_gather_atoms(handle, name, type, count, data) BIND(C)
FUNCTION lammps_eval(handle, expr) BIND(C)
IMPORT :: c_ptr, c_double
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, expr
REAL(c_double) :: lammps_eval
END FUNCTION lammps_eval
SUBROUTINE lammps_gather_atoms(handle, name, TYPE, count, DATA) BIND(C)
IMPORT :: c_int, c_ptr
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, name, data
@ -1812,7 +1820,7 @@ CONTAINS
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
REAL(c_double), INTENT(IN) :: val
INTEGER :: err
TYPE(c_ptr) :: Cname
@ -1826,6 +1834,18 @@ CONTAINS
END IF
END SUBROUTINE lmp_set_internal_variable
! equivalent function to lammps_eval
FUNCTION lmp_eval(self, expr)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: expr
REAL(c_double) :: lmp_eval
TYPE(c_ptr) :: Cexpr
Cexpr = f2c_string(expr)
lmp_eval = lammps_eval(self%handle, Cexpr)
CALL lammps_free(Cexpr)
END FUNCTION lmp_eval
! equivalent function to lammps_gather_atoms (for integers)
SUBROUTINE lmp_gather_atoms_int(self, name, count, data)
CLASS(lammps), INTENT(IN) :: self