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MODULE keepstuff
USE LIBLAMMPS
IMPLICIT NONE
TYPE(LAMMPS), SAVE :: lmp
INTEGER, SAVE :: mycomm
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 2 0 2', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: big_input = &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(2), PARAMETER :: cont_input = &
[ CHARACTER(LEN=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1' ]
CHARACTER(LEN=60), DIMENSION(18), PARAMETER :: prop_input = &
[ CHARACTER(LEN=60) :: 'fix 1 all nve', 'mass 1 3.0', &
'fix 2 all property/atom mol q rmass ghost yes', &
'fix 3 all property/atom i_one i2_two 2 d_three d2_four 2', &
'set group all mass 2.0', 'set atom 1 charge -1', &
'set atom 2 charge 1', 'set atom 1 mol 2', 'set atom 2 mol 1', &
'set atom 1 i_one -3', 'set atom 2 i_one 3', &
'set atom 1 d_three -1.3', 'set atom 2 d_three 3.5', &
'set atom 1 i_two[1] -3', 'set atom 2 i_two[2] 3', &
'set atom * d_four[1] -1.3', 'set atom * d_four[2] 3.5', &
'run 0 post no' ]
CHARACTER(LEN=40), DIMENSION(1), PARAMETER :: more_input = &
[ CHARACTER(LEN=40) :: 'create_atoms 1 single 0.5 0.5 0.5' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 2.0' ]
INTERFACE
FUNCTION c_strlen(str) BIND(C,name='strlen')
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t
IMPLICIT NONE
TYPE(c_ptr), INTENT(IN), VALUE :: str
INTEGER(c_size_t) :: c_strlen
END FUNCTION c_strlen
END INTERFACE
CONTAINS
FUNCTION f2c_string(f_string) RESULT(ptr)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_char, c_ptr, c_size_t, &
c_null_char, C_F_POINTER
CHARACTER(LEN=*), INTENT(IN) :: f_string
CHARACTER(LEN=1, KIND=c_char), POINTER :: c_string(:)
TYPE(c_ptr) :: ptr
INTEGER(c_size_t) :: i, n
INTERFACE
FUNCTION lammps_malloc(size) BIND(C, name='malloc')
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr, c_size_t
IMPLICIT NONE
INTEGER(c_size_t), VALUE :: size
TYPE(c_ptr) :: lammps_malloc
END FUNCTION lammps_malloc
END INTERFACE
n = LEN_TRIM(f_string)
ptr = lammps_malloc(n+1)
CALL C_F_POINTER(ptr, c_string, [1])
DO i=1, n
c_string(i) = f_string(i:i)
END DO
c_string(n+1) = c_null_char
END FUNCTION f2c_string
END MODULE keepstuff
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