mirror of https://github.com/lammps/lammps.git
add new "official" fortran interface to LAMMPS in new folder "fortran"
This commit is contained in:
Axel Kohlmeyer
parent
2e1b4498bd
commit
3e92647abb
fortran
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This directory contains Fortran code which interface LAMMPS as a library
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and allows the LAMMPS library interface to be invoked from Fortran codes.
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It requires a Fortran compiler that supports the Fortran 2003 standard.
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This interface is based on and supersedes the previous Fortran interfaces
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in the examples/COUPLE/fortran* folders. But is fully supported by the
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LAMMPS developers and included in the documentation and unit testing.
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Details on this Fortran interface and how to build programs using it
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are in the manual in the doc/html/pg_fortran.html file.
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! -------------------------------------------------------------------------
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! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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! http://lammps.sandia.gov, Sandia National Laboratories
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! Steve Plimpton, sjplimp@sandia.gov
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!
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! Copyright (2003) Sandia Corporation. Under the terms of Contract
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! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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! certain rights in this software. This software is distributed under
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! the GNU General Public License.
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!
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! See the README file in the top-level LAMMPS directory.
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! -------------------------------------------------------------------------
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!
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! Fortran interface to the LAMMPS library implemented as a Fortran 2003
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! style module that wraps the C-style library interface in library.cpp
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! and library.h using the ISO_C_BINDING module of the Fortran compiler.
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!
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! Based on the LAMMPS Fortran 2003 module contributed by:
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! Karl D. Hammond <karlh@ugcs.caltech.edu>
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! University of Tennessee, Knoxville (USA), 2012
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!
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! The Fortran module tries to follow the API of the C-library interface
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! closely, but like the Python wrapper it employs an object oriented
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! approach. To accommodate the object oriented approach, all exported
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! subroutine and functions have to be implemented in Fortran to then
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! call the interfaced C style functions with adapted calling conventions
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! as needed. The C-library interfaced functions retain their names
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! starting with "lammps_" while the Fortran versions start with "lmp_".
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!
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MODULE LIBLAMMPS
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USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr, c_null_ptr, c_loc, &
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c_int, c_char, c_null_char, c_double
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IMPLICIT NONE
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PRIVATE
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PUBLIC :: lammps
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TYPE lammps
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TYPE(c_ptr) :: handle
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CONTAINS
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PROCEDURE :: close => lmp_close
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PROCEDURE :: file => lmp_file
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PROCEDURE :: command => lmp_command
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PROCEDURE :: commands_list => lmp_commands_list
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PROCEDURE :: commands_string => lmp_commands_string
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PROCEDURE :: version => lmp_version
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PROCEDURE :: get_natoms => lmp_get_natoms
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END TYPE lammps
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INTERFACE lammps
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MODULE PROCEDURE lmp_open
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END INTERFACE lammps
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! interface definitions for calling functions in library.cpp
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INTERFACE
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FUNCTION lammps_open(argc,argv,comm,handle) &
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BIND(C, name='lammps_open_fortran')
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IMPORT :: c_ptr, c_int
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INTEGER(c_int), VALUE, INTENT(in) :: argc, comm
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TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
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TYPE(c_ptr), INTENT(out) :: handle
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TYPE(c_ptr) :: lammps_open
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END FUNCTION lammps_open
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FUNCTION lammps_open_no_mpi(argc,argv,handle) &
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BIND(C, name='lammps_open_no_mpi')
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IMPORT :: c_ptr, c_int
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INTEGER(c_int), VALUE, INTENT(in) :: argc
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TYPE(c_ptr), DIMENSION(*), INTENT(in) :: argv
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TYPE(c_ptr), INTENT(out) :: handle
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TYPE(c_ptr) :: lammps_open_no_mpi
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END FUNCTION lammps_open_no_mpi
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SUBROUTINE lammps_close(handle) BIND(C, name='lammps_close')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: handle
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END SUBROUTINE lammps_close
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SUBROUTINE lammps_mpi_init(handle) BIND(C, name='lammps_mpi_init')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: handle
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END SUBROUTINE lammps_mpi_init
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SUBROUTINE lammps_mpi_finalize(handle) &
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BIND(C, name='lammps_mpi_finalize')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: handle
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END SUBROUTINE lammps_mpi_finalize
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SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: handle
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TYPE(c_ptr), VALUE :: filename
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END SUBROUTINE lammps_file
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SUBROUTINE lammps_command(handle,cmd) BIND(C, name='lammps_command')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: handle
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TYPE(c_ptr), VALUE :: cmd
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END SUBROUTINE lammps_command
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SUBROUTINE lammps_commands_list(handle,ncmd,cmds) &
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BIND(C, name='lammps_commands_list')
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IMPORT :: c_ptr, c_int
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TYPE(c_ptr), VALUE :: handle
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INTEGER(c_int), VALUE, INTENT(in) :: ncmd
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TYPE(c_ptr), DIMENSION(*), INTENT(in) :: cmds
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END SUBROUTINE lammps_commands_list
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SUBROUTINE lammps_commands_string(handle,str) &
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BIND(C, name='lammps_commands_string')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: handle
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TYPE(c_ptr), VALUE :: str
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END SUBROUTINE lammps_commands_string
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SUBROUTINE lammps_free(ptr) BIND(C, name='lammps_free')
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IMPORT :: c_ptr
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TYPE(c_ptr), VALUE :: ptr
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END SUBROUTINE lammps_free
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FUNCTION lammps_version(handle) BIND(C, name='lammps_version')
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IMPORT :: c_ptr, c_int
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TYPE(c_ptr), VALUE :: handle
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INTEGER(c_int) :: lammps_version
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END FUNCTION lammps_version
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FUNCTION lammps_get_natoms(handle) BIND(C, name='lammps_get_natoms')
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IMPORT :: c_ptr, c_double
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TYPE(c_ptr), VALUE :: handle
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REAL(c_double) :: lammps_get_natoms
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END FUNCTION lammps_get_natoms
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END INTERFACE
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CONTAINS
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! Fortran wrappers and helper functions.
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! Constructor for the LAMMPS class.
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! Combined wrapper around lammps_open_fortran() and lammps_open_no_mpi()
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TYPE(lammps) FUNCTION lmp_open(args,comm)
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IMPLICIT NONE
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INTEGER,INTENT(in), OPTIONAL :: comm
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CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:)
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TYPE(c_ptr), ALLOCATABLE :: argv(:)
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TYPE(c_ptr) :: dummy=c_null_ptr
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INTEGER :: i,argc
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IF (PRESENT(args)) THEN
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! convert argument list to c style
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argc = SIZE(args)
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ALLOCATE(argv(argc))
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DO i=1,argc
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argv(i) = f2c_string(args(i))
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END DO
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ELSE
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argc = 1
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ALLOCATE(argv(1))
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argv(1) = f2c_string("liblammps")
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ENDIF
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IF (PRESENT(comm)) THEN
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lmp_open%handle = lammps_open(argc,argv,comm,dummy)
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ELSE
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lmp_open%handle = lammps_open_no_mpi(argc,argv,dummy)
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END IF
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! Clean up allocated memory
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DO i=1,argc
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CALL lammps_free(argv(i))
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END DO
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DEALLOCATE(argv)
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END FUNCTION lmp_open
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! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize()
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SUBROUTINE lmp_close(self,finalize)
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IMPLICIT NONE
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CLASS(lammps) :: self
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LOGICAL,INTENT(in),OPTIONAL :: finalize
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CALL lammps_close(self%handle)
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IF (PRESENT(finalize)) THEN
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IF (finalize) THEN
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CALL lammps_mpi_finalize(self%handle)
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END IF
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END IF
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END SUBROUTINE lmp_close
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INTEGER FUNCTION lmp_version(self)
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IMPLICIT NONE
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CLASS(lammps) :: self
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lmp_version = lammps_version(self%handle)
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END FUNCTION lmp_version
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DOUBLE PRECISION FUNCTION lmp_get_natoms(self)
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IMPLICIT NONE
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CLASS(lammps) :: self
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lmp_get_natoms = lammps_get_natoms(self%handle)
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END FUNCTION lmp_get_natoms
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SUBROUTINE lmp_file(self,filename)
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IMPLICIT NONE
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CLASS(lammps) :: self
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CHARACTER(len=*) :: filename
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TYPE(c_ptr) :: str
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str = f2c_string(filename)
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CALL lammps_file(self%handle,str)
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CALL lammps_free(str)
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END SUBROUTINE lmp_file
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! equivalent function to lammps_command()
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SUBROUTINE lmp_command(self,cmd)
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IMPLICIT NONE
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CLASS(lammps) :: self
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CHARACTER(len=*) :: cmd
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TYPE(c_ptr) :: str
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str = f2c_string(cmd)
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CALL lammps_command(self%handle,str)
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CALL lammps_free(str)
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END SUBROUTINE lmp_command
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! equivalent function to lammps_commands_list()
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SUBROUTINE lmp_commands_list(self,cmds)
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IMPLICIT NONE
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CLASS(lammps) :: self
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CHARACTER(len=*), INTENT(in), OPTIONAL :: cmds(:)
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TYPE(c_ptr), ALLOCATABLE :: cmdv(:)
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INTEGER :: i,ncmd
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! convert command list to c style
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ncmd = SIZE(cmds)
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ALLOCATE(cmdv(ncmd))
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DO i=1,ncmd
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cmdv(i) = f2c_string(cmds(i))
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END DO
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CALL lammps_commands_list(self%handle,ncmd,cmdv)
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! Clean up allocated memory
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DO i=1,ncmd
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CALL lammps_free(cmdv(i))
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END DO
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DEALLOCATE(cmdv)
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END SUBROUTINE lmp_commands_list
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! equivalent function to lammps_commands_string()
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SUBROUTINE lmp_commands_string(self,str)
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IMPLICIT NONE
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CLASS(lammps) :: self
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CHARACTER(len=*) :: str
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TYPE(c_ptr) :: tmp
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tmp = f2c_string(str)
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CALL lammps_commands_string(self%handle,tmp)
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CALL lammps_free(tmp)
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END SUBROUTINE lmp_commands_string
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! ----------------------------------------------------------------------
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! local helper functions
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! copy fortran string to zero terminated c string
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FUNCTION f2c_string(f_string) RESULT(ptr)
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CHARACTER (len=*), INTENT(in) :: f_string
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CHARACTER (len=1, kind=c_char), POINTER :: c_string(:)
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TYPE(c_ptr) :: ptr
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INTEGER :: i, n
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n = LEN_TRIM(f_string)
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ALLOCATE(c_string(n+1))
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DO i=1,n
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c_string(i) = f_string(i:i)
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END DO
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c_string(n+1) = c_null_char
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ptr = c_loc(c_string(1))
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END FUNCTION f2c_string
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END MODULE LIBLAMMPS
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