Loading fortran/README 0 → 100644 +11 −0 Original line number Diff line number Diff line This directory contains Fortran code which interface LAMMPS as a library and allows the LAMMPS library interface to be invoked from Fortran codes. It requires a Fortran compiler that supports the Fortran 2003 standard. This interface is based on and supersedes the previous Fortran interfaces in the examples/COUPLE/fortran* folders. But is fully supported by the LAMMPS developers and included in the documentation and unit testing. Details on this Fortran interface and how to build programs using it are in the manual in the doc/html/pg_fortran.html file. fortran/lammps.f90 0 → 100644 +281 −0 Original line number Diff line number Diff line ! ------------------------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! http://lammps.sandia.gov, Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains ! certain rights in this software. This software is distributed under ! the GNU General Public License. ! ! See the README file in the top-level LAMMPS directory. ! ------------------------------------------------------------------------- ! ! Fortran interface to the LAMMPS library implemented as a Fortran 2003 ! style module that wraps the C-style library interface in library.cpp ! and library.h using the ISO_C_BINDING module of the Fortran compiler. ! ! Based on the LAMMPS Fortran 2003 module contributed by: ! Karl D. Hammond <karlh@ugcs.caltech.edu> ! University of Tennessee, Knoxville (USA), 2012 ! ! The Fortran module tries to follow the API of the C-library interface ! closely, but like the Python wrapper it employs an object oriented ! approach. To accommodate the object oriented approach, all exported ! subroutine and functions have to be implemented in Fortran to then ! call the interfaced C style functions with adapted calling conventions ! as needed. The C-library interfaced functions retain their names ! starting with "lammps_" while the Fortran versions start with "lmp_". ! MODULE LIBLAMMPS USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr, c_null_ptr, c_loc, & c_int, c_char, c_null_char, c_double IMPLICIT NONE PRIVATE PUBLIC :: lammps TYPE lammps TYPE(c_ptr) :: handle CONTAINS PROCEDURE :: close => lmp_close PROCEDURE :: file => lmp_file PROCEDURE :: command => lmp_command PROCEDURE :: commands_list => lmp_commands_list PROCEDURE :: commands_string => lmp_commands_string PROCEDURE :: version => lmp_version PROCEDURE :: get_natoms => lmp_get_natoms END TYPE lammps INTERFACE lammps MODULE PROCEDURE lmp_open END INTERFACE lammps ! interface definitions for calling functions in library.cpp INTERFACE FUNCTION lammps_open(argc,argv,comm,handle) & 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), INTENT(out) :: handle TYPE(c_ptr) :: lammps_open END FUNCTION lammps_open 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) :: lammps_open_no_mpi END FUNCTION lammps_open_no_mpi SUBROUTINE lammps_close(handle) BIND(C, name='lammps_close') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_close SUBROUTINE lammps_mpi_init(handle) BIND(C, name='lammps_mpi_init') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_mpi_init SUBROUTINE lammps_mpi_finalize(handle) & BIND(C, name='lammps_mpi_finalize') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_mpi_finalize SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: filename END SUBROUTINE lammps_file SUBROUTINE lammps_command(handle,cmd) BIND(C, name='lammps_command') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: cmd END SUBROUTINE lammps_command 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') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: str END SUBROUTINE lammps_commands_string SUBROUTINE lammps_free(ptr) BIND(C, name='lammps_free') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: ptr END SUBROUTINE lammps_free FUNCTION lammps_version(handle) BIND(C, name='lammps_version') IMPORT :: c_ptr, c_int TYPE(c_ptr), VALUE :: handle INTEGER(c_int) :: lammps_version END FUNCTION lammps_version FUNCTION lammps_get_natoms(handle) BIND(C, name='lammps_get_natoms') IMPORT :: c_ptr, c_double TYPE(c_ptr), VALUE :: handle REAL(c_double) :: lammps_get_natoms END FUNCTION lammps_get_natoms END INTERFACE CONTAINS ! Fortran wrappers and helper functions. ! Constructor for the LAMMPS class. ! Combined wrapper around lammps_open_fortran() and lammps_open_no_mpi() TYPE(lammps) FUNCTION lmp_open(args,comm) IMPLICIT NONE INTEGER,INTENT(in), OPTIONAL :: comm CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:) TYPE(c_ptr), ALLOCATABLE :: argv(:) TYPE(c_ptr) :: dummy=c_null_ptr INTEGER :: i,argc IF (PRESENT(args)) THEN ! convert argument list to c style argc = SIZE(args) ALLOCATE(argv(argc)) DO i=1,argc argv(i) = f2c_string(args(i)) END DO ELSE argc = 1 ALLOCATE(argv(1)) argv(1) = f2c_string("liblammps") ENDIF IF (PRESENT(comm)) THEN lmp_open%handle = lammps_open(argc,argv,comm,dummy) ELSE lmp_open%handle = lammps_open_no_mpi(argc,argv,dummy) END IF ! Clean up allocated memory DO i=1,argc CALL lammps_free(argv(i)) END DO DEALLOCATE(argv) END FUNCTION lmp_open ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize() SUBROUTINE lmp_close(self,finalize) IMPLICIT NONE CLASS(lammps) :: self LOGICAL,INTENT(in),OPTIONAL :: finalize CALL lammps_close(self%handle) IF (PRESENT(finalize)) THEN IF (finalize) THEN CALL lammps_mpi_finalize(self%handle) END IF END IF END SUBROUTINE lmp_close INTEGER FUNCTION lmp_version(self) IMPLICIT NONE CLASS(lammps) :: self lmp_version = lammps_version(self%handle) END FUNCTION lmp_version DOUBLE PRECISION FUNCTION lmp_get_natoms(self) IMPLICIT NONE CLASS(lammps) :: self lmp_get_natoms = lammps_get_natoms(self%handle) END FUNCTION lmp_get_natoms SUBROUTINE lmp_file(self,filename) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*) :: filename TYPE(c_ptr) :: str str = f2c_string(filename) CALL lammps_file(self%handle,str) CALL lammps_free(str) END SUBROUTINE lmp_file ! equivalent function to lammps_command() SUBROUTINE lmp_command(self,cmd) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*) :: cmd TYPE(c_ptr) :: str str = f2c_string(cmd) CALL lammps_command(self%handle,str) CALL lammps_free(str) END SUBROUTINE lmp_command ! equivalent function to lammps_commands_list() SUBROUTINE lmp_commands_list(self,cmds) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*), INTENT(in), OPTIONAL :: cmds(:) TYPE(c_ptr), ALLOCATABLE :: cmdv(:) INTEGER :: i,ncmd ! convert command list to c style ncmd = SIZE(cmds) ALLOCATE(cmdv(ncmd)) DO i=1,ncmd cmdv(i) = f2c_string(cmds(i)) END DO CALL lammps_commands_list(self%handle,ncmd,cmdv) ! Clean up allocated memory DO i=1,ncmd CALL lammps_free(cmdv(i)) END DO DEALLOCATE(cmdv) END SUBROUTINE lmp_commands_list ! equivalent function to lammps_commands_string() SUBROUTINE lmp_commands_string(self,str) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*) :: str TYPE(c_ptr) :: tmp tmp = f2c_string(str) CALL lammps_commands_string(self%handle,tmp) CALL lammps_free(tmp) END SUBROUTINE lmp_commands_string ! ---------------------------------------------------------------------- ! 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(:) TYPE(c_ptr) :: ptr INTEGER :: i, n n = LEN_TRIM(f_string) ALLOCATE(c_string(n+1)) DO i=1,n c_string(i) = f_string(i:i) END DO c_string(n+1) = c_null_char ptr = c_loc(c_string(1)) END FUNCTION f2c_string END MODULE LIBLAMMPS Loading
fortran/README 0 → 100644 +11 −0 Original line number Diff line number Diff line This directory contains Fortran code which interface LAMMPS as a library and allows the LAMMPS library interface to be invoked from Fortran codes. It requires a Fortran compiler that supports the Fortran 2003 standard. This interface is based on and supersedes the previous Fortran interfaces in the examples/COUPLE/fortran* folders. But is fully supported by the LAMMPS developers and included in the documentation and unit testing. Details on this Fortran interface and how to build programs using it are in the manual in the doc/html/pg_fortran.html file.
fortran/lammps.f90 0 → 100644 +281 −0 Original line number Diff line number Diff line ! ------------------------------------------------------------------------- ! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator ! http://lammps.sandia.gov, Sandia National Laboratories ! Steve Plimpton, sjplimp@sandia.gov ! ! Copyright (2003) Sandia Corporation. Under the terms of Contract ! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains ! certain rights in this software. This software is distributed under ! the GNU General Public License. ! ! See the README file in the top-level LAMMPS directory. ! ------------------------------------------------------------------------- ! ! Fortran interface to the LAMMPS library implemented as a Fortran 2003 ! style module that wraps the C-style library interface in library.cpp ! and library.h using the ISO_C_BINDING module of the Fortran compiler. ! ! Based on the LAMMPS Fortran 2003 module contributed by: ! Karl D. Hammond <karlh@ugcs.caltech.edu> ! University of Tennessee, Knoxville (USA), 2012 ! ! The Fortran module tries to follow the API of the C-library interface ! closely, but like the Python wrapper it employs an object oriented ! approach. To accommodate the object oriented approach, all exported ! subroutine and functions have to be implemented in Fortran to then ! call the interfaced C style functions with adapted calling conventions ! as needed. The C-library interfaced functions retain their names ! starting with "lammps_" while the Fortran versions start with "lmp_". ! MODULE LIBLAMMPS USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr, c_null_ptr, c_loc, & c_int, c_char, c_null_char, c_double IMPLICIT NONE PRIVATE PUBLIC :: lammps TYPE lammps TYPE(c_ptr) :: handle CONTAINS PROCEDURE :: close => lmp_close PROCEDURE :: file => lmp_file PROCEDURE :: command => lmp_command PROCEDURE :: commands_list => lmp_commands_list PROCEDURE :: commands_string => lmp_commands_string PROCEDURE :: version => lmp_version PROCEDURE :: get_natoms => lmp_get_natoms END TYPE lammps INTERFACE lammps MODULE PROCEDURE lmp_open END INTERFACE lammps ! interface definitions for calling functions in library.cpp INTERFACE FUNCTION lammps_open(argc,argv,comm,handle) & 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), INTENT(out) :: handle TYPE(c_ptr) :: lammps_open END FUNCTION lammps_open 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) :: lammps_open_no_mpi END FUNCTION lammps_open_no_mpi SUBROUTINE lammps_close(handle) BIND(C, name='lammps_close') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_close SUBROUTINE lammps_mpi_init(handle) BIND(C, name='lammps_mpi_init') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_mpi_init SUBROUTINE lammps_mpi_finalize(handle) & BIND(C, name='lammps_mpi_finalize') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle END SUBROUTINE lammps_mpi_finalize SUBROUTINE lammps_file(handle,filename) BIND(C, name='lammps_file') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: filename END SUBROUTINE lammps_file SUBROUTINE lammps_command(handle,cmd) BIND(C, name='lammps_command') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: cmd END SUBROUTINE lammps_command 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') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: str END SUBROUTINE lammps_commands_string SUBROUTINE lammps_free(ptr) BIND(C, name='lammps_free') IMPORT :: c_ptr TYPE(c_ptr), VALUE :: ptr END SUBROUTINE lammps_free FUNCTION lammps_version(handle) BIND(C, name='lammps_version') IMPORT :: c_ptr, c_int TYPE(c_ptr), VALUE :: handle INTEGER(c_int) :: lammps_version END FUNCTION lammps_version FUNCTION lammps_get_natoms(handle) BIND(C, name='lammps_get_natoms') IMPORT :: c_ptr, c_double TYPE(c_ptr), VALUE :: handle REAL(c_double) :: lammps_get_natoms END FUNCTION lammps_get_natoms END INTERFACE CONTAINS ! Fortran wrappers and helper functions. ! Constructor for the LAMMPS class. ! Combined wrapper around lammps_open_fortran() and lammps_open_no_mpi() TYPE(lammps) FUNCTION lmp_open(args,comm) IMPLICIT NONE INTEGER,INTENT(in), OPTIONAL :: comm CHARACTER(len=*), INTENT(in), OPTIONAL :: args(:) TYPE(c_ptr), ALLOCATABLE :: argv(:) TYPE(c_ptr) :: dummy=c_null_ptr INTEGER :: i,argc IF (PRESENT(args)) THEN ! convert argument list to c style argc = SIZE(args) ALLOCATE(argv(argc)) DO i=1,argc argv(i) = f2c_string(args(i)) END DO ELSE argc = 1 ALLOCATE(argv(1)) argv(1) = f2c_string("liblammps") ENDIF IF (PRESENT(comm)) THEN lmp_open%handle = lammps_open(argc,argv,comm,dummy) ELSE lmp_open%handle = lammps_open_no_mpi(argc,argv,dummy) END IF ! Clean up allocated memory DO i=1,argc CALL lammps_free(argv(i)) END DO DEALLOCATE(argv) END FUNCTION lmp_open ! Combined Fortran wrapper around lammps_close() and lammps_mpi_finalize() SUBROUTINE lmp_close(self,finalize) IMPLICIT NONE CLASS(lammps) :: self LOGICAL,INTENT(in),OPTIONAL :: finalize CALL lammps_close(self%handle) IF (PRESENT(finalize)) THEN IF (finalize) THEN CALL lammps_mpi_finalize(self%handle) END IF END IF END SUBROUTINE lmp_close INTEGER FUNCTION lmp_version(self) IMPLICIT NONE CLASS(lammps) :: self lmp_version = lammps_version(self%handle) END FUNCTION lmp_version DOUBLE PRECISION FUNCTION lmp_get_natoms(self) IMPLICIT NONE CLASS(lammps) :: self lmp_get_natoms = lammps_get_natoms(self%handle) END FUNCTION lmp_get_natoms SUBROUTINE lmp_file(self,filename) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*) :: filename TYPE(c_ptr) :: str str = f2c_string(filename) CALL lammps_file(self%handle,str) CALL lammps_free(str) END SUBROUTINE lmp_file ! equivalent function to lammps_command() SUBROUTINE lmp_command(self,cmd) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*) :: cmd TYPE(c_ptr) :: str str = f2c_string(cmd) CALL lammps_command(self%handle,str) CALL lammps_free(str) END SUBROUTINE lmp_command ! equivalent function to lammps_commands_list() SUBROUTINE lmp_commands_list(self,cmds) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*), INTENT(in), OPTIONAL :: cmds(:) TYPE(c_ptr), ALLOCATABLE :: cmdv(:) INTEGER :: i,ncmd ! convert command list to c style ncmd = SIZE(cmds) ALLOCATE(cmdv(ncmd)) DO i=1,ncmd cmdv(i) = f2c_string(cmds(i)) END DO CALL lammps_commands_list(self%handle,ncmd,cmdv) ! Clean up allocated memory DO i=1,ncmd CALL lammps_free(cmdv(i)) END DO DEALLOCATE(cmdv) END SUBROUTINE lmp_commands_list ! equivalent function to lammps_commands_string() SUBROUTINE lmp_commands_string(self,str) IMPLICIT NONE CLASS(lammps) :: self CHARACTER(len=*) :: str TYPE(c_ptr) :: tmp tmp = f2c_string(str) CALL lammps_commands_string(self%handle,tmp) CALL lammps_free(tmp) END SUBROUTINE lmp_commands_string ! ---------------------------------------------------------------------- ! 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(:) TYPE(c_ptr) :: ptr INTEGER :: i, n n = LEN_TRIM(f_string) ALLOCATE(c_string(n+1)) DO i=1,n c_string(i) = f_string(i:i) END DO c_string(n+1) = c_null_char ptr = c_loc(c_string(1)) END FUNCTION f2c_string END MODULE LIBLAMMPS
