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Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering

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This commit is contained in:
Karl Hammond
2022-10-05 14:30:30 -05:00
parent e3b5514b62 723255bf7e
commit 3a4d4b0756
18 changed files with 580 additions and 187 deletions
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36
unittest/fortran/test_fortran_extract_variable.f90
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@ -33,8 +33,7 @@ CONTAINS
CHARACTER(LEN=256) :: test_input_directory
TYPE(c_ptr) :: c_test_input_directory, c_absolute_path, c_filename
CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: F_absolute_path
INTEGER :: i
INTEGER(c_size_t) :: length
INTEGER(c_size_t) :: i, length
test_input_directory = lmp%extract_variable('input_dir')
c_test_input_directory = f2c_string(test_input_directory)
@ -91,10 +90,10 @@ FUNCTION f_lammps_with_C_args(argc, argv) BIND(C)
TYPE(c_ptr) :: f_lammps_with_C_args
CHARACTER(LEN=ARG_LENGTH), DIMENSION(argc) :: args
CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Cstr
INTEGER :: i, length, j
INTEGER(c_size_t):: i, length, j
INTERFACE
FUNCTION c_strlen (str) BIND(C,name='strlen')
FUNCTION c_strlen(str) BIND(C,name='strlen')
IMPORT :: c_ptr, c_size_t
IMPLICIT NONE
TYPE(c_ptr), INTENT(IN), VALUE :: str
@ -126,7 +125,7 @@ SUBROUTINE f_lammps_close() BIND(C)
lmp%handle = c_null_ptr
END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
SUBROUTINE f_lammps_setup_extract_variable() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input
USE keepvar, ONLY : absolute_path
@ -173,7 +172,7 @@ SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
CALL lmp%command("run 0") ! so c_COM and v_center have values
END SUBROUTINE f_lammps_setup_extract_variable
FUNCTION f_lammps_extract_variable_index_1 () BIND(C)
FUNCTION f_lammps_extract_variable_index_1() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -189,7 +188,7 @@ FUNCTION f_lammps_extract_variable_index_1 () BIND(C)
END IF
END FUNCTION f_lammps_extract_variable_index_1
FUNCTION f_lammps_extract_variable_index_2 () BIND(C)
FUNCTION f_lammps_extract_variable_index_2() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -205,7 +204,7 @@ FUNCTION f_lammps_extract_variable_index_2 () BIND(C)
END IF
END FUNCTION f_lammps_extract_variable_index_2
FUNCTION f_lammps_extract_variable_loop () BIND(C)
FUNCTION f_lammps_extract_variable_loop() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -217,7 +216,7 @@ FUNCTION f_lammps_extract_variable_loop () BIND(C)
READ(loop,*) f_lammps_extract_variable_loop
END FUNCTION f_lammps_extract_variable_loop
FUNCTION f_lammps_extract_variable_loop_pad () BIND(C)
FUNCTION f_lammps_extract_variable_loop_pad() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -230,7 +229,7 @@ FUNCTION f_lammps_extract_variable_loop_pad () BIND(C)
f_lammps_extract_variable_loop_pad = f2c_string(loop)
END FUNCTION f_lammps_extract_variable_loop_pad
FUNCTION f_lammps_extract_variable_world () BIND(C)
FUNCTION f_lammps_extract_variable_world() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -243,7 +242,7 @@ FUNCTION f_lammps_extract_variable_world () BIND(C)
f_lammps_extract_variable_world = f2c_string(world)
END FUNCTION f_lammps_extract_variable_world
FUNCTION f_lammps_extract_variable_universe () BIND(C)
FUNCTION f_lammps_extract_variable_universe() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -256,7 +255,7 @@ FUNCTION f_lammps_extract_variable_universe () BIND(C)
f_lammps_extract_variable_universe = f2c_string(universe)
END FUNCTION f_lammps_extract_variable_universe
FUNCTION f_lammps_extract_variable_uloop () BIND(C)
FUNCTION f_lammps_extract_variable_uloop() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -268,7 +267,7 @@ FUNCTION f_lammps_extract_variable_uloop () BIND(C)
READ(uloop,*) f_lammps_extract_variable_uloop
END FUNCTION f_lammps_extract_variable_uloop
FUNCTION f_lammps_extract_variable_string () BIND(C)
FUNCTION f_lammps_extract_variable_string() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -281,7 +280,7 @@ FUNCTION f_lammps_extract_variable_string () BIND(C)
f_lammps_extract_variable_string = f2c_string(string)
END FUNCTION f_lammps_extract_variable_string
FUNCTION f_lammps_extract_variable_format () BIND(C)
FUNCTION f_lammps_extract_variable_format() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -294,7 +293,7 @@ FUNCTION f_lammps_extract_variable_format () BIND(C)
f_lammps_extract_variable_format = f2c_string(form)
END FUNCTION f_lammps_extract_variable_format
FUNCTION f_lammps_extract_variable_format_pad () BIND(C)
FUNCTION f_lammps_extract_variable_format_pad() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -307,7 +306,7 @@ FUNCTION f_lammps_extract_variable_format_pad () BIND(C)
f_lammps_extract_variable_format_pad = f2c_string(form)
END FUNCTION f_lammps_extract_variable_format_pad
FUNCTION f_lammps_extract_variable_getenv () BIND(C)
FUNCTION f_lammps_extract_variable_getenv() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -320,7 +319,7 @@ FUNCTION f_lammps_extract_variable_getenv () BIND(C)
f_lammps_extract_variable_getenv = f2c_string(string)
END FUNCTION f_lammps_extract_variable_getenv
FUNCTION f_lammps_extract_variable_file () BIND(C)
FUNCTION f_lammps_extract_variable_file() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_ptr
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
@ -346,12 +345,11 @@ FUNCTION f_lammps_extract_variable_atomfile(i) BIND(C)
f_lammps_extract_variable_atomfile = atom_data(i)
END FUNCTION f_lammps_extract_variable_atomfile
FUNCTION f_lammps_extract_variable_python(i) BIND(C)
FUNCTION f_lammps_extract_variable_python() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_variable_python
f_lammps_extract_variable_python = lmp%extract_variable('py')