162 lines
5.5 KiB
Fortran
162 lines
5.5 KiB
Fortran
MODULE keepvar
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USE liblammps
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IMPLICIT NONE
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TYPE(LAMMPS) :: lmp
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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 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(3), 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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'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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CHARACTER(LEN=60), DIMENSION(4), PARAMETER :: py_input = &
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[ CHARACTER(LEN=60) :: &
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'python square_it input 1 v_lp return v_square here """', &
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'def square_it(N) :', &
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' return N*N', &
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'"""' ]
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CONTAINS
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FUNCTION absolute_path(filename)
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CHARACTER(LEN=:), ALLOCATABLE :: absolute_path
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CHARACTER(LEN=*), INTENT(IN) :: filename
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CHARACTER(LEN=:), ALLOCATABLE :: test_input_directory
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print *, 'GOT HERE! filename is ', filename
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test_input_directory = lmp%extract_variable('input_dir')
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print *, ' test_input_directory is ', test_input_directory
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absolute_path = test_input_directory // '/' // TRIM(filename)
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END FUNCTION absolute_path
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END MODULE keepvar
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FUNCTION f_lammps_with_C_args(argc, argv) BIND(C)
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USE ISO_C_BINDING, ONLY: c_ptr, c_char, c_int, c_size_t, c_f_pointer
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USE liblammps
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USE keepvar, ONLY: lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: argc
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TYPE(c_ptr), VALUE :: argv
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TYPE(c_ptr), DIMENSION(:), POINTER :: Fargv
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INTEGER, PARAMETER :: ARG_LENGTH = 80
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TYPE(c_ptr) :: f_lammps_with_C_args
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CHARACTER(LEN=ARG_LENGTH), DIMENSION(argc) :: args
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CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Cstr
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INTEGER :: i, length, j
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INTERFACE
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FUNCTION c_strlen (str) BIND(C,name='strlen')
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IMPORT :: 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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CALL C_F_POINTER(argv, Fargv, [argc])
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DO i = 1, argc
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args(i) = ''
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length = c_strlen(Fargv(i))
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CALL C_F_POINTER(Fargv(i), Cstr, [length])
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FORALL (j = 1:length)
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args(i)(j:j) = Cstr(j)
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END FORALL
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END DO
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lmp = lammps(args)
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f_lammps_with_C_args = lmp%handle
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END FUNCTION f_lammps_with_C_args
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SUBROUTINE f_lammps_close() BIND(C)
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepvar, 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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SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, demo_input, cont_input, pair_input, absolute_path
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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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CALL lmp%commands_list(pair_input)
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CALL lmp%command('variable idx index "hello" "goodbye"')
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CALL lmp%command('variable lp loop 10')
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CALL lmp%command('variable lp_pad loop 10 pad')
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!CALL lmp%command('variable wld world "group1" "group2" "group3"')
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CALL lmp%command('variable wld world "group1"')
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CALL lmp%command('variable uni universe "universe1" "universeA"')
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CALL lmp%command('variable ulp uloop 2')
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CALL lmp%command('variable str index "this is a string"')
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CALL lmp%command('variable fmt format lp %.6G')
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CALL lmp%command('variable fmt_pad format lp %0.6g')
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CALL lmp%command('variable shell getenv SHELL')
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! CALL lmp%command('variable greet file ' // absolute_path('greetings.txt'))
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! CALL lmp%command('variable atfile atomfile ' // absolute_path('atomdata.txt')
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IF ( lmp%config_has_package('PYTHON') ) THEN
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CALL lmp%command('variable py python square_it')
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END IF
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CALL lmp%command('variable time timer')
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CALL lmp%command('variable int internal 4')
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CALL lmp%command("variable nat equal count(all)")
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CALL lmp%command("variable ts equal step")
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END SUBROUTINE f_lammps_setup_extract_variable
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FUNCTION f_lammps_extract_variable_index_1 () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_extract_variable_index_1
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CHARACTER(LEN=80) :: str
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str = lmp%extract_variable("idx")
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IF ( trim(str) == 'hello' ) THEN
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f_lammps_extract_variable_index_1 = 1_c_int
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ELSE
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f_lammps_extract_variable_index_1 = 0_c_int
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END IF
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END FUNCTION f_lammps_extract_variable_index_1
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FUNCTION f_lammps_extract_variable_index_2 () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_extract_variable_index_2
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CHARACTER(LEN=80) :: str
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str = lmp%extract_variable("idx")
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IF ( trim(str) == 'goodbye' ) THEN
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f_lammps_extract_variable_index_2 = 1_c_int
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ELSE
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f_lammps_extract_variable_index_2 = 0_c_int
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END IF
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END FUNCTION f_lammps_extract_variable_index_2
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FUNCTION f_lammps_extract_variable_loop () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_extract_variable_loop
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CHARACTER(LEN=80) :: loop
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loop = lmp%extract_variable('lp')
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READ(loop,*) f_lammps_extract_variable_loop
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END FUNCTION f_lammps_extract_variable_loop
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