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Updated unit tests to use keepstuff; whitespace fixes

This commit is contained in:
Karl Hammond 2022-10-02 21:26:42 -05:00
parent db9b59c269
commit dc5324c1db
4 changed files with 49 additions and 74 deletions
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2
doc/src/Fortran.rst
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@ -1108,7 +1108,7 @@ Procedures Bound to the lammps Derived Type
of atoms, see :f:func:`gather_atoms_subset`. of atoms, see :f:func:`gather_atoms_subset`.
The *data* array will be ordered in groups of *count* values, sorted by atom The *data* array will be ordered in groups of *count* values, sorted by atom
ID (e.g., if *name* is *x* and *count* = 3, then *data* = x[1][1], x[2][1], ID (e.g., if *name* is *x* and *count* = 3, then *data* = x[1][1], x[2][1],
x[3][1], x[1][2], x[2][2], x[3][2], x[1][3], :math:`\dots`); x[3][1], x[1][2], x[2][2], x[3][2], x[1][3], :math:`\dots`);
*data* must be ``ALLOCATABLE`` and will be allocated to length *data* must be ``ALLOCATABLE`` and will be allocated to length
(*count* :math:`\times` *natoms*), as queried by (*count* :math:`\times` *natoms*), as queried by

4
src/library.cpp
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@ -2235,7 +2235,7 @@ a similar array but have non-consecutive atom IDs, see
of atoms, see :cpp:func:`lammps_gather_atoms_subset`. of atoms, see :cpp:func:`lammps_gather_atoms_subset`.
The *data* array will be ordered in groups of *count* values, sorted by atom ID The *data* array will be ordered in groups of *count* values, sorted by atom ID
(e.g., if *name* is *x* and *count* = 3, then *data* = x[0][0], x[0][1], (e.g., if *name* is *x* and *count* = 3, then *data* = x[0][0], x[0][1],
x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], :math:`\dots`); x[0][2], x[1][0], x[1][1], x[1][2], x[2][0], :math:`\dots`);
*data* must be pre-allocated by the caller to length (*count* :math:`\times` *data* must be pre-allocated by the caller to length (*count* :math:`\times`
*natoms*), as queried by :cpp:func:`lammps_get_natoms`, *natoms*), as queried by :cpp:func:`lammps_get_natoms`,
@ -2383,7 +2383,7 @@ This subroutine gathers data for all atoms and stores them in a
one-dimensional array allocated by the user. The data will be a concatenation one-dimensional array allocated by the user. The data will be a concatenation
of chunks from each processor's owned atoms, in whatever order the atoms are of chunks from each processor's owned atoms, in whatever order the atoms are
in on each processor. This process has no requirement that the atom IDs be in on each processor. This process has no requirement that the atom IDs be
consecutive. If you need the ID of each atom, you can do another consecutive. If you need the ID of each atom, you can do another
:cpp:func:`lammps_gather_atoms_concat` call with *name* set to ``id``. :cpp:func:`lammps_gather_atoms_concat` call with *name* set to ``id``.
If you have consecutive IDs and want the data to be in order, use If you have consecutive IDs and want the data to be in order, use
:cpp:func:`lammps_gather_atoms`; for a similar array but for a subset :cpp:func:`lammps_gather_atoms`; for a similar array but for a subset

39
unittest/fortran/test_fortran_extract_fix.f90
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@ -1,27 +1,7 @@
MODULE keepfix
USE liblammps
TYPE(LAMMPS) :: lmp
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: cont_input = &
[ CHARACTER(LEN=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1', &
'create_atoms 1 single 0.5 0.5 0.5' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 2.0' ]
END MODULE keepfix
FUNCTION f_lammps_with_args() BIND(C) FUNCTION f_lammps_with_args() BIND(C)
USE ISO_C_BINDING, ONLY: C_ptr USE ISO_C_BINDING, ONLY: C_ptr
USE liblammps USE liblammps
USE keepfix, ONLY: lmp USE keepstuff, ONLY: lmp
IMPLICIT NONE IMPLICIT NONE
TYPE(C_ptr) :: f_lammps_with_args TYPE(C_ptr) :: f_lammps_with_args
CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = & CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
@ -35,7 +15,7 @@ END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C) SUBROUTINE f_lammps_close() BIND(C)
USE ISO_C_BINDING, ONLY: c_null_ptr USE ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps USE liblammps
USE keepfix, ONLY: lmp USE keepstuff, ONLY: lmp
IMPLICIT NONE IMPLICIT NONE
CALL lmp%close() CALL lmp%close()
@ -44,11 +24,12 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_fix () BIND(C) SUBROUTINE f_lammps_setup_extract_fix () BIND(C)
USE LIBLAMMPS USE LIBLAMMPS
USE keepfix, ONLY : lmp, demo_input, cont_input, pair_input USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input, more_input
IMPLICIT NONE IMPLICIT NONE
CALL lmp%commands_list(demo_input) CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input) CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(more_input)
CALL lmp%commands_list(pair_input) CALL lmp%commands_list(pair_input)
CALL lmp%command("fix state all store/state 0 z") ! per-atom vector CALL lmp%command("fix state all store/state 0 z") ! per-atom vector
CALL lmp%command("fix move all move linear 0 0 0") ! for per-atom array CALL lmp%command("fix move all move linear 0 0 0") ! for per-atom array
@ -62,7 +43,7 @@ END SUBROUTINE f_lammps_setup_extract_fix
FUNCTION f_lammps_extract_fix_global_scalar () BIND(C) RESULT(scalar) FUNCTION f_lammps_extract_fix_global_scalar () BIND(C) RESULT(scalar)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepfix, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
REAL(C_double) :: scalar REAL(C_double) :: scalar
@ -72,7 +53,7 @@ END FUNCTION f_lammps_extract_fix_global_scalar
FUNCTION f_lammps_extract_fix_global_vector (i) BIND(C) RESULT(element) FUNCTION f_lammps_extract_fix_global_vector (i) BIND(C) RESULT(element)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepfix, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double) :: element REAL(C_double) :: element
@ -83,7 +64,7 @@ END FUNCTION f_lammps_extract_fix_global_vector
FUNCTION f_lammps_extract_fix_global_array (i,j) BIND(C) RESULT(element) FUNCTION f_lammps_extract_fix_global_array (i,j) BIND(C) RESULT(element)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepfix, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i, j INTEGER(C_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: element REAL(C_double) :: element
@ -94,7 +75,7 @@ END FUNCTION f_lammps_extract_fix_global_array
FUNCTION f_lammps_extract_fix_peratom_vector (i) BIND(C) FUNCTION f_lammps_extract_fix_peratom_vector (i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepfix, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i INTEGER(C_int), INTENT(IN), VALUE :: i
REAL(C_double) :: f_lammps_extract_fix_peratom_vector REAL(C_double) :: f_lammps_extract_fix_peratom_vector
@ -107,7 +88,7 @@ END FUNCTION f_lammps_extract_fix_peratom_vector
FUNCTION f_lammps_extract_fix_peratom_array (i,j) BIND(C) FUNCTION f_lammps_extract_fix_peratom_array (i,j) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepfix, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(C_int), INTENT(IN), VALUE :: i, j INTEGER(C_int), INTENT(IN), VALUE :: i, j
REAL(C_double) :: f_lammps_extract_fix_peratom_array REAL(C_double) :: f_lammps_extract_fix_peratom_array

78
unittest/fortran/test_fortran_extract_variable.f90
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@ -1,26 +1,11 @@
MODULE keepvar MODULE keepvar
USE liblammps USE liblammps
IMPLICIT NONE IMPLICIT NONE
TYPE(LAMMPS) :: lmp
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
[ CHARACTER(LEN=40) :: &
'region box block 0 $x 0 3 0 4', &
'create_box 1 box', &
'create_atoms 1 single 1.0 1.0 ${zpos}' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: cont_input = &
[ CHARACTER(LEN=40) :: &
'create_atoms 1 single &', &
' 0.2 0.1 0.1', &
'create_atoms 1 single 0.5 0.5 0.5' ]
CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
[ CHARACTER(LEN=40) :: &
'pair_style lj/cut 2.5', &
'pair_coeff 1 1 1.0 1.0', &
'mass 1 2.0' ]
CONTAINS CONTAINS
FUNCTION absolute_path(filename) FUNCTION absolute_path(filename)
USE keepstuff, ONLY : lmp
CHARACTER(LEN=:), ALLOCATABLE :: absolute_path CHARACTER(LEN=:), ALLOCATABLE :: absolute_path
CHARACTER(LEN=*), INTENT(IN) :: filename CHARACTER(LEN=*), INTENT(IN) :: filename
CHARACTER(LEN=256) :: test_input_directory CHARACTER(LEN=256) :: test_input_directory
@ -60,7 +45,7 @@ END MODULE keepvar
FUNCTION f_lammps_with_C_args(argc, argv) BIND(C) FUNCTION f_lammps_with_C_args(argc, argv) BIND(C)
USE ISO_C_BINDING, ONLY: c_ptr, c_char, c_int, c_size_t, C_F_POINTER USE ISO_C_BINDING, ONLY: c_ptr, c_char, c_int, c_size_t, C_F_POINTER
USE liblammps USE liblammps
USE keepvar, ONLY: lmp USE keepstuff, ONLY: lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: argc INTEGER(c_int), INTENT(IN), VALUE :: argc
TYPE(c_ptr), VALUE :: argv TYPE(c_ptr), VALUE :: argv
@ -97,7 +82,7 @@ END FUNCTION f_lammps_with_C_args
SUBROUTINE f_lammps_close() BIND(C) SUBROUTINE f_lammps_close() BIND(C)
USE ISO_C_BINDING, ONLY: c_null_ptr USE ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps USE liblammps
USE keepvar, ONLY: lmp USE keepstuff, ONLY: lmp
IMPLICIT NONE IMPLICIT NONE
CALL lmp%close() CALL lmp%close()
@ -106,7 +91,8 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_variable () BIND(C) SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, demo_input, cont_input, pair_input, absolute_path USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input
USE keepvar, ONLY : absolute_path
IMPLICIT NONE IMPLICIT NONE
! Had to do this one as one string because lammps_commands_list and ! Had to do this one as one string because lammps_commands_list and
@ -118,8 +104,9 @@ SUBROUTINE f_lammps_setup_extract_variable () BIND(C)
// NEW_LINE(' ') // '"""' // NEW_LINE(' ') // '"""'
CALL lmp%command('atom_modify map array') CALL lmp%command('atom_modify map array')
CALL lmp%commands_list(demo_input) CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input) CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(more_input)
CALL lmp%commands_list(pair_input) CALL lmp%commands_list(pair_input)
CALL lmp%command('variable idx index "hello" "goodbye"') CALL lmp%command('variable idx index "hello" "goodbye"')
CALL lmp%command('variable lp loop 10') CALL lmp%command('variable lp loop 10')
@ -153,7 +140,7 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int) :: f_lammps_extract_variable_index_1 INTEGER(c_int) :: f_lammps_extract_variable_index_1
CHARACTER(LEN=80) :: str CHARACTER(LEN=80) :: str
@ -169,7 +156,7 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int) :: f_lammps_extract_variable_index_2 INTEGER(c_int) :: f_lammps_extract_variable_index_2
CHARACTER(LEN=80) :: str CHARACTER(LEN=80) :: str
@ -185,7 +172,7 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int) :: f_lammps_extract_variable_loop INTEGER(c_int) :: f_lammps_extract_variable_loop
CHARACTER(LEN=80) :: loop CHARACTER(LEN=80) :: loop
@ -197,7 +184,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_loop_pad TYPE(c_ptr) :: f_lammps_extract_variable_loop_pad
CHARACTER(LEN=20) :: loop CHARACTER(LEN=20) :: loop
@ -209,8 +197,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_world TYPE(c_ptr) :: f_lammps_extract_variable_world
CHARACTER(LEN=20) :: world CHARACTER(LEN=20) :: world
@ -222,8 +210,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_universe TYPE(c_ptr) :: f_lammps_extract_variable_universe
CHARACTER(LEN=20) :: universe CHARACTER(LEN=20) :: universe
@ -235,7 +223,7 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int) :: f_lammps_extract_variable_uloop INTEGER(c_int) :: f_lammps_extract_variable_uloop
CHARACTER(LEN=80) :: uloop CHARACTER(LEN=80) :: uloop
@ -247,7 +235,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_string TYPE(c_ptr) :: f_lammps_extract_variable_string
CHARACTER(LEN=40) :: string CHARACTER(LEN=40) :: string
@ -259,7 +248,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_format TYPE(c_ptr) :: f_lammps_extract_variable_format
CHARACTER(LEN=20) :: form CHARACTER(LEN=20) :: form
@ -271,7 +261,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_format_pad TYPE(c_ptr) :: f_lammps_extract_variable_format_pad
CHARACTER(LEN=20) :: form CHARACTER(LEN=20) :: form
@ -283,7 +274,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_getenv TYPE(c_ptr) :: f_lammps_extract_variable_getenv
CHARACTER(LEN=40) :: string CHARACTER(LEN=40) :: string
@ -295,7 +287,8 @@ 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, INTRINSIC :: ISO_C_BINDING, ONLY : C_ptr
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_extract_variable_file TYPE(c_ptr) :: f_lammps_extract_variable_file
CHARACTER(LEN=40) :: string CHARACTER(LEN=40) :: string
@ -307,7 +300,7 @@ END FUNCTION f_lammps_extract_variable_file
FUNCTION f_lammps_extract_variable_atomfile(i) BIND(C) FUNCTION f_lammps_extract_variable_atomfile(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_variable_atomfile REAL(c_double) :: f_lammps_extract_variable_atomfile
@ -320,7 +313,7 @@ END FUNCTION f_lammps_extract_variable_atomfile
FUNCTION f_lammps_extract_variable_python(i) BIND(C) FUNCTION f_lammps_extract_variable_python(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_int, C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_variable_python REAL(c_double) :: f_lammps_extract_variable_python
@ -331,7 +324,7 @@ END FUNCTION f_lammps_extract_variable_python
FUNCTION f_lammps_extract_variable_timer() BIND(C) FUNCTION f_lammps_extract_variable_timer() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
REAL(c_double) :: f_lammps_extract_variable_timer REAL(c_double) :: f_lammps_extract_variable_timer
@ -341,7 +334,7 @@ END FUNCTION f_lammps_extract_variable_timer
FUNCTION f_lammps_extract_variable_internal() BIND(C) FUNCTION f_lammps_extract_variable_internal() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
REAL(c_double) :: f_lammps_extract_variable_internal REAL(c_double) :: f_lammps_extract_variable_internal
@ -351,7 +344,7 @@ END FUNCTION f_lammps_extract_variable_internal
FUNCTION f_lammps_extract_variable_equal() BIND(C) FUNCTION f_lammps_extract_variable_equal() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
REAL(c_double) :: f_lammps_extract_variable_equal REAL(c_double) :: f_lammps_extract_variable_equal
@ -361,7 +354,7 @@ END FUNCTION f_lammps_extract_variable_equal
FUNCTION f_lammps_extract_variable_atom(i) BIND(C) FUNCTION f_lammps_extract_variable_atom(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_variable_atom REAL(c_double) :: f_lammps_extract_variable_atom
@ -374,7 +367,7 @@ END FUNCTION f_lammps_extract_variable_atom
FUNCTION f_lammps_extract_variable_vector(i) BIND(C) FUNCTION f_lammps_extract_variable_vector(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp USE keepstuff, ONLY : lmp
IMPLICIT NONE IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_extract_variable_vector REAL(c_double) :: f_lammps_extract_variable_vector
@ -387,7 +380,8 @@ END FUNCTION f_lammps_extract_variable_vector
SUBROUTINE f_lammps_set_variable_string() BIND(C) SUBROUTINE f_lammps_set_variable_string() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
USE LIBLAMMPS USE LIBLAMMPS
USE keepvar, ONLY : lmp, f2c_string USE keepstuff, ONLY : lmp
USE keepvar, ONLY : f2c_string
IMPLICIT NONE IMPLICIT NONE
CHARACTER(LEN=40) :: string CHARACTER(LEN=40) :: string