mirror of https://github.com/lammps/lammps.git
Updated unit tests to use keepstuff; whitespace fixes
This commit is contained in:
Karl Hammond
parent
db9b59c269
commit
dc5324c1db
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@ -1,27 +1,7 @@
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MODULE keepfix
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USE liblammps
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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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END MODULE keepfix
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FUNCTION f_lammps_with_args() BIND(C)
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USE ISO_C_BINDING, ONLY: C_ptr
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USE liblammps
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USE keepfix, ONLY: lmp
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USE keepstuff, 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=12), DIMENSION(12), PARAMETER :: args = &
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@ -35,7 +15,7 @@ END FUNCTION f_lammps_with_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 keepfix, ONLY: lmp
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USE keepstuff, ONLY: lmp
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IMPLICIT NONE
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CALL lmp%close()
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@ -44,11 +24,12 @@ END SUBROUTINE f_lammps_close
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SUBROUTINE f_lammps_setup_extract_fix () BIND(C)
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp, demo_input, cont_input, pair_input
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USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input, more_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(big_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(more_input)
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CALL lmp%commands_list(pair_input)
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CALL lmp%command("fix state all store/state 0 z") ! per-atom vector
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CALL lmp%command("fix move all move linear 0 0 0") ! for per-atom array
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@ -62,7 +43,7 @@ END SUBROUTINE f_lammps_setup_extract_fix
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FUNCTION f_lammps_extract_fix_global_scalar () BIND(C) RESULT(scalar)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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REAL(C_double) :: scalar
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@ -72,7 +53,7 @@ END FUNCTION f_lammps_extract_fix_global_scalar
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FUNCTION f_lammps_extract_fix_global_vector (i) BIND(C) RESULT(element)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: element
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@ -83,7 +64,7 @@ END FUNCTION f_lammps_extract_fix_global_vector
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FUNCTION f_lammps_extract_fix_global_array (i,j) BIND(C) RESULT(element)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: element
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@ -94,7 +75,7 @@ END FUNCTION f_lammps_extract_fix_global_array
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FUNCTION f_lammps_extract_fix_peratom_vector (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: f_lammps_extract_fix_peratom_vector
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@ -107,7 +88,7 @@ END FUNCTION f_lammps_extract_fix_peratom_vector
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FUNCTION f_lammps_extract_fix_peratom_array (i,j) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: f_lammps_extract_fix_peratom_array
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@ -1,26 +1,11 @@
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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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CONTAINS
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FUNCTION absolute_path(filename)
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USE keepstuff, ONLY : lmp
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CHARACTER(LEN=:), ALLOCATABLE :: absolute_path
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CHARACTER(LEN=*), INTENT(IN) :: filename
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CHARACTER(LEN=256) :: test_input_directory
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@ -60,7 +45,7 @@ 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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USE keepstuff, 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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@ -97,7 +82,7 @@ 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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USE keepstuff, ONLY: lmp
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IMPLICIT NONE
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CALL lmp%close()
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@ -106,7 +91,8 @@ 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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USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input
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USE keepvar, ONLY : absolute_path
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IMPLICIT NONE
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! Had to do this one as one string because lammps_commands_list and
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@ -118,8 +104,9 @@ SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
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// NEW_LINE(' ') // '"""'
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CALL lmp%command('atom_modify map array')
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CALL lmp%commands_list(demo_input)
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CALL lmp%commands_list(big_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(more_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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@ -153,7 +140,7 @@ 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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USE keepstuff, 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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@ -169,7 +156,7 @@ 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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USE keepstuff, 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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@ -185,7 +172,7 @@ 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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USE keepstuff, 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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@ -197,7 +184,8 @@ END FUNCTION f_lammps_extract_variable_loop
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FUNCTION f_lammps_extract_variable_loop_pad () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_loop_pad
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CHARACTER(LEN=20) :: loop
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@ -209,8 +197,8 @@ END FUNCTION f_lammps_extract_variable_loop_pad
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FUNCTION f_lammps_extract_variable_world () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_world
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CHARACTER(LEN=20) :: world
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@ -222,8 +210,8 @@ END FUNCTION f_lammps_extract_variable_world
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FUNCTION f_lammps_extract_variable_universe () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_universe
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CHARACTER(LEN=20) :: universe
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@ -235,7 +223,7 @@ END FUNCTION f_lammps_extract_variable_universe
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FUNCTION f_lammps_extract_variable_uloop () 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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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int) :: f_lammps_extract_variable_uloop
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CHARACTER(LEN=80) :: uloop
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@ -247,7 +235,8 @@ END FUNCTION f_lammps_extract_variable_uloop
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FUNCTION f_lammps_extract_variable_string () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_string
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CHARACTER(LEN=40) :: string
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@ -259,7 +248,8 @@ END FUNCTION f_lammps_extract_variable_string
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FUNCTION f_lammps_extract_variable_format () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_format
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CHARACTER(LEN=20) :: form
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@ -271,7 +261,8 @@ END FUNCTION f_lammps_extract_variable_format
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FUNCTION f_lammps_extract_variable_format_pad () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_format_pad
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CHARACTER(LEN=20) :: form
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@ -283,7 +274,8 @@ END FUNCTION f_lammps_extract_variable_format_pad
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FUNCTION f_lammps_extract_variable_getenv () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_getenv
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CHARACTER(LEN=40) :: string
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@ -295,7 +287,8 @@ END FUNCTION f_lammps_extract_variable_getenv
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FUNCTION f_lammps_extract_variable_file () BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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TYPE(c_ptr) :: f_lammps_extract_variable_file
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CHARACTER(LEN=40) :: string
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@ -307,7 +300,7 @@ END FUNCTION f_lammps_extract_variable_file
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FUNCTION f_lammps_extract_variable_atomfile(i) 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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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(c_double) :: f_lammps_extract_variable_atomfile
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@ -320,7 +313,7 @@ END FUNCTION f_lammps_extract_variable_atomfile
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FUNCTION f_lammps_extract_variable_python(i) 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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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(c_double) :: f_lammps_extract_variable_python
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@ -331,7 +324,7 @@ END FUNCTION f_lammps_extract_variable_python
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FUNCTION f_lammps_extract_variable_timer() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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REAL(c_double) :: f_lammps_extract_variable_timer
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@ -341,7 +334,7 @@ END FUNCTION f_lammps_extract_variable_timer
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FUNCTION f_lammps_extract_variable_internal() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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REAL(c_double) :: f_lammps_extract_variable_internal
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@ -351,7 +344,7 @@ END FUNCTION f_lammps_extract_variable_internal
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FUNCTION f_lammps_extract_variable_equal() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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REAL(c_double) :: f_lammps_extract_variable_equal
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@ -361,7 +354,7 @@ END FUNCTION f_lammps_extract_variable_equal
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FUNCTION f_lammps_extract_variable_atom(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(c_double) :: f_lammps_extract_variable_atom
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@ -374,7 +367,7 @@ END FUNCTION f_lammps_extract_variable_atom
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FUNCTION f_lammps_extract_variable_vector(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER(c_int), INTENT(IN), VALUE :: i
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REAL(c_double) :: f_lammps_extract_variable_vector
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@ -387,7 +380,8 @@ END FUNCTION f_lammps_extract_variable_vector
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SUBROUTINE f_lammps_set_variable_string() BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepvar, ONLY : lmp, f2c_string
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USE keepstuff, ONLY : lmp
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USE keepvar, ONLY : f2c_string
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IMPLICIT NONE
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CHARACTER(LEN=40) :: string
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