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Added reset_box, memory_usage, get_mpi_comm, extract_setting and associated documentation

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Karl Hammond
2022-08-10 00:55:17 -05:00
parent 7125682375
commit f442fc8540
2 changed files with 203 additions and 10 deletions
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159
fortran/lammps.f90
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@ -30,12 +30,44 @@
MODULE LIBLAMMPS
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr, c_null_ptr, c_loc, &
c_int, c_char, c_null_char, c_double, c_size_t, c_f_pointer
c_int, c_int64_t, c_char, c_null_char, c_double, c_size_t, c_f_pointer
IMPLICIT NONE
PRIVATE
PUBLIC :: lammps
! These are public-interface constants that have the same purpose as the
! constants in library.h, except that their types match the type of the
! constant in question. Their purpose is to determine the type of the
! return value without something akin to a C/C++ type cast
INTEGER (c_int), PUBLIC, PARAMETER :: LMP_INT = 0_c_int
INTEGER (c_int), PUBLIC, DIMENSION(2), PARAMETER :: LMP_INT_1D = 1_c_int
INTEGER (c_int), PUBLIC, DIMENSION(2,2), PARAMETER :: LMP_INT_2D = 1_c_int
REAL (c_double), PUBLIC, PARAMETER :: LMP_DOUBLE = 2.0_c_double
REAL (c_double), PUBLIC, DIMENSION(2), PARAMETER :: &
LMP_DOUBLE_1D = 2.0_c_double
REAL (c_double), PUBLIC, DIMENSION(2,2), PARAMETER :: &
LMP_DOUBLE_2D = 3.0_c_double
INTEGER (c_int64_t), PUBLIC, PARAMETER :: LMP_INT64 = 4_c_int64_t
INTEGER (c_int64_t), PUBLIC, DIMENSION(2), PARAMETER :: &
LMP_INT64_1D = 4_c_int64_t
INTEGER (c_int64_t), PUBLIC, DIMENSION(2,2), PARAMETER :: &
LMP_INT64_2D = 5_c_int64_t
CHARACTER(LEN=*), PUBLIC, PARAMETER :: LMP_STRING = 'six'
! Data type constants for extracting data from global, atom, compute, and fix
!
! Must be kept in sync with the equivalent declarations in
! src/library.h and python/lammps/constants.py
INTEGER (c_int), PARAMETER :: &
LAMMPS_INT = 0_c_int, & ! 32-bit integer (array)
LAMMPS_INT_2D = 1, & ! two-dimensional 32-bit integer array
LAMMPS_DOUBLE = 2, & ! 64-bit double (array)
LAMMPS_DOUBLE_2D = 3, & ! two-dimensional 64-bit double array
LAMMPS_INT64 = 4, & ! 64-bit integer (array)
LAMMPS_INT64_2D = 5, & ! two-dimensional 64-bit integer array
LAMMPS_STRING = 6 ! C-String
TYPE lammps
TYPE(c_ptr) :: handle
CONTAINS
@ -44,10 +76,15 @@ MODULE LIBLAMMPS
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
PROCEDURE :: get_thermo => lmp_get_thermo
PROCEDURE :: extract_box => lmp_extract_box
PROCEDURE :: reset_box => lmp_reset_box
PROCEDURE :: memory_usage => lmp_memory_usage
PROCEDURE :: get_mpi_comm => lmp_get_mpi_comm
PROCEDURE :: extract_setting => lmp_extract_setting
PROCEDURE :: version => lmp_version
END TYPE lammps
INTERFACE lammps
@ -117,7 +154,7 @@ MODULE LIBLAMMPS
END FUNCTION lammps_get_natoms
FUNCTION lammps_get_thermo(handle,name) BIND(C)
IMPORT :: c_ptr, c_double, c_char
IMPORT :: c_ptr, c_double
IMPLICIT NONE
REAL(c_double) :: lammps_get_thermo
TYPE(c_ptr), VALUE :: handle
@ -132,18 +169,47 @@ MODULE LIBLAMMPS
boxflag
END SUBROUTINE lammps_extract_box
! TODO
!SUBROUTINE lammps_reset_box
SUBROUTINE lammps_reset_box(handle,boxlo,boxhi,xy,yz,xz) BIND(C)
IMPORT :: c_ptr, c_double
IMPLICIT NONE
TYPE (c_ptr), VALUE :: handle
REAL (c_double), DIMENSION(3) :: boxlo, boxhi
REAL (c_double), VALUE :: xy, yz, xz
END SUBROUTINE lammps_reset_box
!SUBROUTINE lammps_memory_usage
SUBROUTINE lammps_memory_usage(handle,meminfo) BIND(C)
IMPORT :: c_ptr, c_double
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle
REAL(c_double), DIMENSION(*) :: meminfo
END SUBROUTINE lammps_memory_usage
!INTEGER (c_int) FUNCTION lammps_get_mpi_comm
!FIXME? type(MPI_Comm) FUNCTION lammps_get_mpi_comm
FUNCTION lammps_get_mpi_comm(handle) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE (c_ptr), VALUE :: handle
INTEGER (c_int) :: lammps_get_mpi_comm
END FUNCTION lammps_get_mpi_comm
!INTEGER (c_int) FUNCTION lammps_extract_setting
FUNCTION lammps_extract_setting(handle,keyword) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, keyword
INTEGER (c_int) :: lammps_extract_setting
END FUNCTION lammps_extract_setting
!INTEGER (c_int) FUNCTION lammps_extract_global_datatype
FUNCTION lammps_extract_global_datatype(handle,name) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle, name
INTEGER (c_int) :: lammps_extract_global_datatype
END FUNCTION lammps_extract_global_datatype
FUNCTION lammps_extract_global(handle, name) BIND(C)
IMPORT :: c_ptr
TYPE(c_ptr), VALUE :: handle, name
TYPE(c_ptr) :: lammps_extract_global
END FUNCTION lammps_extract_global
!(generic) lammps_extract_global
! TODO: You can fake out the type-casting by declaring non-optional
! parameters that help the compiler figure out which one to call
@ -412,6 +478,79 @@ CONTAINS
IF ( PRESENT(boxflag) ) boxflag = ( C_boxflag /= 0_C_int )
END SUBROUTINE lmp_extract_box
! equivalent function to lammps_reset_box
SUBROUTINE lmp_reset_box (self, boxlo, boxhi, xy, yz, xz)
CLASS(lammps), INTENT(IN) :: self
REAL(C_double), INTENT(IN) :: boxlo(3), boxhi(3), xy, yz, xz
CALL lammps_reset_box (self%handle, boxlo, boxhi, xy, yz, xz)
END SUBROUTINE lmp_reset_box
! equivalent function to lammps_memory_usage
SUBROUTINE lmp_memory_usage(self,meminfo)
CLASS(lammps), INTENT(IN) :: self
INTEGER, PARAMETER :: MEMINFO_ELEM = 3
REAL (c_double), DIMENSION(MEMINFO_ELEM), INTENT(OUT) :: meminfo
CALL lammps_memory_usage(self%handle,meminfo)
END SUBROUTINE lmp_memory_usage
! equivalent function to lammps_get_mpi_comm
INTEGER FUNCTION lmp_get_mpi_comm (self)
CLASS(lammps), INTENT(IN) :: self
lmp_get_mpi_comm = lammps_get_mpi_comm(self%handle)
END FUNCTION lmp_get_mpi_comm
! equivalent function to lammps_extract_setting
INTEGER (c_int) FUNCTION lmp_extract_setting (self, keyword)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: keyword
TYPE(c_ptr) :: Ckeyword
Ckeyword = f2c_string(keyword)
lmp_extract_setting = lammps_extract_setting(self%handle, Ckeyword)
CALL lammps_free(Ckeyword)
END FUNCTION lmp_extract_setting
! equivalent function to lammps_extract_global_datatype
! this function doesn't need to be accessed by the user, but is instead used
! for type checking
INTEGER (c_int) FUNCTION lmp_extract_global_datatype (self, name)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: name
TYPE(c_ptr) :: Cname
Cname = f2c_string(name)
lmp_extract_global_datatype &
= lammps_extract_global_datatype(self%handle, Cname)
CALL lammps_free(Cname)
END FUNCTION lmp_extract_global_datatype
! equivalent functions to lammps_extract_global (overloaded)
FUNCTION lmp_extract_global_int (self, name, dtype)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: name
INTEGER(c_int) :: dtype
INTEGER(c_int) :: lmp_extract_global_int
TYPE(c_ptr) :: Cname, Cptr
INTEGER(c_int) :: datatype
INTEGER(c_int), POINTER :: ptr
Cname = f2c_string(name)
datatype = lammps_extract_global_datatype(self%handle, Cname)
IF ( datatype /= LAMMPS_INT ) THEN
! throw an exception or something; data type doesn't match!
END IF
Cptr = lammps_extract_global(self%handle, Cname)
CALL c_f_pointer(Cptr, ptr)
lmp_extract_global_int = ptr
CALL lammps_free(Cname)
END FUNCTION lmp_extract_global_int
! TODO need more generics here to match TKR of LMP_INT_1D, LMP_BIGINT,
! LMP_DOUBLE, LMP_DOUBLE_1D, LMS_STRING [this assumes no one adds anything
! requiring LMP_DOUBLE_2D and the like!]
! equivalent function to lammps_version()
INTEGER FUNCTION lmp_version(self)
IMPLICIT NONE