112 lines
3.4 KiB
Fortran
112 lines
3.4 KiB
Fortran
MODULE keepcmds
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USE liblammps
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TYPE(LAMMPS) :: lmp
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CHARACTER(len=*), DIMENSION(*), 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=*), DIMENSION(*), 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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END MODULE keepcmds
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FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
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USE ISO_C_BINDING, ONLY: c_ptr
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USE liblammps
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USE keepcmds, ONLY: lmp
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_with_args
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CHARACTER(len=*), DIMENSION(*), PARAMETER :: args = &
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[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
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'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
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lmp = lammps(args)
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f_lammps_with_args = lmp%handle
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END FUNCTION f_lammps_with_args
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SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepcmds, ONLY: lmp
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IMPLICIT NONE
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CALL lmp%close()
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lmp%handle = c_null_ptr
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END SUBROUTINE f_lammps_close
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FUNCTION f_lammps_get_natoms() BIND(C, name="f_lammps_get_natoms")
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USE ISO_C_BINDING, ONLY: c_null_ptr, c_double
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USE liblammps
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USE keepcmds, ONLY: lmp
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IMPLICIT NONE
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REAL(c_double) :: f_lammps_get_natoms
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f_lammps_get_natoms = lmp%get_natoms()
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END FUNCTION f_lammps_get_natoms
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SUBROUTINE f_lammps_file() BIND(C, name="f_lammps_file")
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepcmds, ONLY: lmp, demo_input, cont_input
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IMPLICIT NONE
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INTEGER :: i
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CHARACTER(len=*), PARAMETER :: demo_file = 'in.test', cont_file = 'in.cont'
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OPEN(10, file=demo_file, status='replace')
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WRITE(10, fmt='(A)') (demo_input(i),i=1,SIZE(demo_input))
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CLOSE(10)
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OPEN(11, file=cont_file, status='replace')
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WRITE(11, fmt='(A)') (cont_input(i),i=1,SIZE(cont_input))
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CLOSE(11)
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CALL lmp%file(demo_file)
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CALL lmp%file(cont_file)
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OPEN(12, file=demo_file, status='old')
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CLOSE(12, status='delete')
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OPEN(13, file=cont_file, status='old')
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CLOSE(13, status='delete')
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END SUBROUTINE f_lammps_file
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SUBROUTINE f_lammps_command() BIND(C, name="f_lammps_command")
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepcmds, ONLY: lmp, demo_input
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IMPLICIT NONE
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INTEGER :: i
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DO i=1,SIZE(demo_input)
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call lmp%command(demo_input(i))
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END DO
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END SUBROUTINE f_lammps_command
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SUBROUTINE f_lammps_commands_list() BIND(C, name="f_lammps_commands_list")
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepcmds, ONLY: lmp, demo_input, cont_input
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IMPLICIT NONE
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CALL lmp%commands_list(demo_input)
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CALL lmp%commands_list(cont_input)
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END SUBROUTINE f_lammps_commands_list
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SUBROUTINE f_lammps_commands_string() BIND(C, name="f_lammps_commands_string")
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepcmds, ONLY: lmp, demo_input, cont_input
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IMPLICIT NONE
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INTEGER :: i
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CHARACTER(len=512) :: cmds
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cmds = ''
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DO i=1,SIZE(demo_input)
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cmds = TRIM(cmds) // TRIM(demo_input(i)) // NEW_LINE('A')
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END DO
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DO i=1,SIZE(cont_input)
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cmds = TRIM(cmds) // TRIM(cont_input(i)) // NEW_LINE('A')
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END DO
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CALL lmp%commands_string(cmds)
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END SUBROUTINE f_lammps_commands_string
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