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