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incorporate bugfixes and some suggestions from PR #3314

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This commit is contained in:
Axel Kohlmeyer
2022-08-06 17:43:40 -04:00
parent d58b81afe2
commit 322dc9a4de
3 changed files with 83 additions and 51 deletions
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59
doc/src/Fortran.rst
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@ -38,11 +38,11 @@ found together with equivalent examples in C and C++ in the
.. note::
A contributed (and complete!) Fortran interface that more
closely resembles the C-library interface is available
in the ``examples/COUPLE/fortran2`` folder. Please see the
``README`` file in that folder for more information about it
and how to contact its author and maintainer.
A contributed (and more complete!) Fortran interface that more
closely resembles the C-library interface is available in the
``examples/COUPLE/fortran2`` folder. Please see the ``README`` file
in that folder for more information about it and how to contact its
author and maintainer.
----------
@ -65,8 +65,9 @@ the optional logical argument set to ``.true.``. Here is a simple example:
PROGRAM testlib
USE LIBLAMMPS ! include the LAMMPS library interface
IMPLICIT NONE
TYPE(lammps) :: lmp ! derived type to hold LAMMPS instance
CHARACTER(len=*), DIMENSION(*), PARAMETER :: args = &
CHARACTER(len=*), PARAMETER :: args(3) = &
[ CHARACTER(len=12) :: 'liblammps', '-log', 'none' ]
! create a LAMMPS instance (and initialize MPI)
@ -78,6 +79,41 @@ the optional logical argument set to ``.true.``. Here is a simple example:
END PROGRAM testlib
It is also possible to pass command line flags from Fortran to C/C++ and
thus make the resulting executable behave similar to the standalone
executable (it will ignore the `-in/-i` flag, though). This allows to
use the command line to configure accelerator and suffix settings,
configure screen and logfile output, or to set index style variables
from the command line and more. Here is a correspondingly adapted
version of the previous example:
.. code-block:: fortran
PROGRAM testlib2
USE LIBLAMMPS ! include the LAMMPS library interface
IMPLICIT NONE
TYPE(lammps) :: lmp ! derived type to hold LAMMPS instance
CHARACTER(len=128), ALLOCATABLE :: command_args(:)
INTEGER :: i, argc
! copy command line flags to `command_args()`
argc = COMMAND_ARGUMENT_COUNT()
ALLOCATE(command_args(0:argc))
DO i=0, argc
CALL GET_COMMAND_ARGUMENT(i, command_args(i))
END DO
! create a LAMMPS instance (and initialize MPI)
lmp = lammps(command_args)
! get and print numerical version code
PRINT*, 'Program name: ', command_args(0)
PRINT*, 'LAMMPS Version: ', lmp%version()
! delete LAMMPS instance (and shuts down MPI)
CALL lmp%close(.TRUE.)
DEALLOCATE(command_args)
END PROGRAM testlib2
--------------------
Executing LAMMPS commands
@ -123,7 +159,7 @@ Below is a small demonstration of the uses of the different functions:
'create_box 1 box' // NEW_LINE('A') // &
'create_atoms 1 single 1.0 1.0 ${zpos}'
CALL lmp%commands_string(cmds)
CALL lmp%close()
CALL lmp%close(.TRUE.)
END PROGRAM testcmd
@ -137,9 +173,9 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
.. f:type:: lammps
Derived type that is the general class of the Fortran interface.
It holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>` class instance
that any of the included calls are forwarded to.
Derived type that is the general class of the Fortran interface. It
holds a reference to the :cpp:class:`LAMMPS <LAMMPS_NS::LAMMPS>`
class instance that any of the included calls are forwarded to.
:f c_ptr handle: reference to the LAMMPS class
:f close: :f:func:`close`
@ -202,7 +238,7 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
This method will call :cpp:func:`lammps_commands_list` to have LAMMPS
execute a list of input lines.
:p character(len=*) cmd(*): list of LAMMPS input lines
:p character(len=*) cmd(:): list of LAMMPS input lines
.. f:subroutine:: commands_string(str)
@ -210,4 +246,3 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
execute a block of commands from a string.
:p character(len=*) str: LAMMPS input in string

23
fortran/lammps.f90
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@ -54,20 +54,18 @@ MODULE LIBLAMMPS
! interface definitions for calling functions in library.cpp
INTERFACE
FUNCTION lammps_open(argc,argv,comm) &
BIND(C, name='lammps_open_fortran')
FUNCTION lammps_open(argc, argv, comm) BIND(C, name='lammps_open_fortran')
IMPORT :: c_ptr, c_int
INTEGER(c_int), VALUE, INTENT(in) :: argc, comm
TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
TYPE(c_ptr) :: lammps_open
END FUNCTION lammps_open
FUNCTION lammps_open_no_mpi(argc,argv,handle) &
BIND(C, name='lammps_open_no_mpi')
FUNCTION lammps_open_no_mpi(argc, argv, handle) BIND(C, name='lammps_open_no_mpi')
IMPORT :: c_ptr, c_int
INTEGER(c_int), VALUE, INTENT(in) :: argc
TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
TYPE(c_ptr), INTENT(out) :: handle
TYPE(c_ptr), VALUE :: handle
TYPE(c_ptr) :: lammps_open_no_mpi
END FUNCTION lammps_open_no_mpi
@ -97,16 +95,14 @@ MODULE LIBLAMMPS
TYPE(c_ptr), VALUE :: cmd
END SUBROUTINE lammps_command
SUBROUTINE lammps_commands_list(handle,ncmd,cmds) &
BIND(C, name='lammps_commands_list')
SUBROUTINE lammps_commands_list(handle, ncmd, cmds) BIND(C, name='lammps_commands_list')
IMPORT :: c_ptr, c_int
TYPE(c_ptr), VALUE :: handle
INTEGER(c_int), VALUE, INTENT(in) :: ncmd
TYPE(c_ptr), DIMENSION(*), INTENT(in) :: cmds
END SUBROUTINE lammps_commands_list
SUBROUTINE lammps_commands_string(handle,str) &
BIND(C, name='lammps_commands_string')
SUBROUTINE lammps_commands_string(handle, str) BIND(C, name='lammps_commands_string')
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle
TYPE(c_ptr), VALUE :: str
@ -137,7 +133,6 @@ MODULE LIBLAMMPS
END INTERFACE
CONTAINS
! Fortran wrappers and helper functions.
! Constructor for the LAMMPS class.
@ -148,10 +143,10 @@ CONTAINS
CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:)
TYPE(c_ptr), ALLOCATABLE :: argv(:)
TYPE(c_ptr) :: dummy=c_null_ptr
INTEGER :: i,argc
INTEGER(c_int) :: i, c_comm, argc
IF (PRESENT(args)) THEN
! convert argument list to c style
! convert fortran argument list to c style
argc = SIZE(args)
ALLOCATE(argv(argc))
DO i=1, argc
@ -164,7 +159,8 @@ CONTAINS
ENDIF
IF (PRESENT(comm)) THEN
lmp_open%handle = lammps_open(argc,argv,comm)
c_comm = comm
lmp_open%handle = lammps_open(argc, argv, c_comm)
ELSE
lmp_open%handle = lammps_open_no_mpi(argc, argv, dummy)
END IF
@ -268,6 +264,7 @@ CONTAINS
! ----------------------------------------------------------------------
! local helper functions
! copy fortran string to zero terminated c string
! ----------------------------------------------------------------------
FUNCTION f2c_string(f_string) RESULT(ptr)
CHARACTER (len=*), INTENT(in) :: f_string
CHARACTER (len=1, kind=c_char), POINTER :: c_string(:)