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spell check; updated false positives; whitespace

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This commit is contained in:
Karl Hammond
2022-09-30 18:50:16 -05:00
parent d301ff9961
commit 953c3d0cad
3 changed files with 96 additions and 93 deletions
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152
fortran/lammps.f90
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@ -43,7 +43,7 @@ MODULE LIBLAMMPS
! src/library.h and python/lammps/constants.py
!
! These are NOT part of the API (the part the user sees)
INTEGER (c_int), PARAMETER :: &
INTEGER(c_int), PARAMETER :: &
LAMMPS_INT = 0, & ! 32-bit integer (array)
LAMMPS_INT_2D = 1, & ! two-dimensional 32-bit integer array
LAMMPS_DOUBLE = 2, & ! 64-bit double (array)
@ -329,7 +329,7 @@ MODULE LIBLAMMPS
INTEGER(c_int) :: lammps_extract_global_datatype
END FUNCTION lammps_extract_global_datatype
FUNCTION c_strlen (str) BIND(C,name='strlen')
FUNCTION c_strlen(str) BIND(C,name='strlen')
IMPORT :: c_ptr, c_size_t
IMPLICIT NONE
TYPE(c_ptr), INTENT(IN), VALUE :: str
@ -387,11 +387,11 @@ MODULE LIBLAMMPS
TYPE(c_ptr) :: lammps_extract_variable
END FUNCTION lammps_extract_variable
FUNCTION lammps_set_variable (handle, name, str) BIND(C)
FUNCTION lammps_set_variable(handle, name, str) BIND(C)
IMPORT :: c_int, c_ptr
IMPLICIT NONE
TYPE (c_ptr), VALUE :: handle, name, str
INTEGER (c_int) :: lammps_set_variable
TYPE(c_ptr), VALUE :: handle, name, str
INTEGER(c_int) :: lammps_set_variable
END FUNCTION lammps_set_variable
!SUBROUTINE lammps_gather_atoms
@ -415,15 +415,15 @@ MODULE LIBLAMMPS
!SUBROUTINE lammps_scatter_subset
!(generic / id, type, and image are special) / requires LAMMPS_BIGBIG
!INTEGER (C_int) FUNCTION lammps_create_atoms
!INTEGER(c_int) FUNCTION lammps_create_atoms
!INTEGER (C_int) FUNCTION lammps_find_pair_neighlist
!INTEGER(c_int) FUNCTION lammps_find_pair_neighlist
!INTEGER (C_int) FUNCTION lammps_find_fix_neighlist
!INTEGER(c_int) FUNCTION lammps_find_fix_neighlist
!INTEGER (C_int) FUNCTION lammps_find_compute_neighlist
!INTEGER(c_int) FUNCTION lammps_find_compute_neighlist
!INTEGER (C_int) FUNCTION lammps_neighlist_num_elements
!INTEGER(c_int) FUNCTION lammps_neighlist_num_elements
!SUBROUTINE lammps_neighlist_element_neighbors
@ -434,11 +434,11 @@ MODULE LIBLAMMPS
INTEGER(c_int) :: lammps_version
END FUNCTION lammps_version
SUBROUTINE lammps_get_os_info (buffer, buf_size) BIND(C)
SUBROUTINE lammps_get_os_info(buffer, buf_size) BIND(C)
IMPORT :: C_ptr, C_int
IMPLICIT NONE
TYPE (C_ptr), VALUE :: buffer
INTEGER (C_int), VALUE :: buf_size
TYPE(C_ptr), VALUE :: buffer
INTEGER(C_int), VALUE :: buf_size
END SUBROUTINE lammps_get_os_info
FUNCTION lammps_config_has_mpi_support() BIND(C)
@ -474,28 +474,28 @@ MODULE LIBLAMMPS
FUNCTION lammps_config_has_exceptions() BIND(C)
IMPORT :: c_int
IMPLICIT NONE
INTEGER (c_int) :: lammps_config_has_exceptions
INTEGER(c_int) :: lammps_config_has_exceptions
END FUNCTION lammps_config_has_exceptions
FUNCTION lammps_config_has_package(name) BIND(C)
IMPORT :: C_int, C_ptr
IMPLICIT NONE
TYPE (C_ptr), VALUE :: name
INTEGER (c_int) :: lammps_config_has_package
TYPE(C_ptr), VALUE :: name
INTEGER(c_int) :: lammps_config_has_package
END FUNCTION lammps_config_has_package
FUNCTION lammps_config_package_count() BIND(C)
IMPORT :: C_int
IMPLICIT NONE
INTEGER (C_int) :: lammps_config_package_count
INTEGER(C_int) :: lammps_config_package_count
END FUNCTION lammps_config_package_count
FUNCTION lammps_config_package_name (idx, buffer, buf_size) BIND(C)
FUNCTION lammps_config_package_name(idx, buffer, buf_size) BIND(C)
IMPORT :: C_int, C_ptr
IMPLICIT NONE
INTEGER (C_int) :: lammps_config_package_name
INTEGER (C_int), VALUE :: idx, buf_size
TYPE (C_ptr), VALUE :: buffer
INTEGER(C_int) :: lammps_config_package_name
INTEGER(C_int), VALUE :: idx, buf_size
TYPE(C_ptr), VALUE :: buffer
END FUNCTION lammps_config_package_name
!LOGICAL FUNCTION lammps_config_accelerator
@ -503,18 +503,18 @@ MODULE LIBLAMMPS
!SUBROUTINE lammps_get_gpu_device
!LOGICAL FUNCTION lammps_has_id
!INTEGER (C_int) FUNCTION lammps_id_count
!INTEGER(C_int) FUNCTION lammps_id_count
!SUBROUTINE lammps_id_name
!INTEGER (C_int) FUNCTION lammps_plugin_count
!INTEGER(C_int) FUNCTION lammps_plugin_count
!SUBROUTINE lammps_plugin_name
!Both of these use LAMMPS_BIGBIG
!INTEGER (LAMMPS_imageint) FUNCTION lammps_encode_image_flags
!INTEGER(LAMMPS_imageint) FUNCTION lammps_encode_image_flags
!SUBROUTINE lammps_decode_image_flags
!SUBROUTINE lammps_set_fix_external_callback ! may have trouble....
!FUNCTION lammps_fix_external_get_force() ! returns real(c_double) (:)
!FUNCTION lammps_fix_external_get_force() ! returns real(c_double)(:)
!SUBROUTINE lammps_fix_external_set_energy_global
!SUBROUTINE lammps_fix_external_set_energy_peratom
@ -523,7 +523,7 @@ MODULE LIBLAMMPS
!SUBROUTINE lammps_fix_external_set_vector_length
!SUBROUTINE lammps_fix_external_set_vector
SUBROUTINE lammps_flush_buffers (handle) BIND(C)
SUBROUTINE lammps_flush_buffers(handle) BIND(C)
IMPORT :: C_ptr
IMPLICIT NONE
TYPE(C_ptr), VALUE :: handle
@ -548,19 +548,19 @@ MODULE LIBLAMMPS
TYPE(c_ptr), VALUE :: handle
END FUNCTION lammps_is_running
SUBROUTINE lammps_force_timeout (handle) BIND(C)
SUBROUTINE lammps_force_timeout(handle) BIND(C)
IMPORT :: c_ptr
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle
END SUBROUTINE lammps_force_timeout
INTEGER (C_int) FUNCTION lammps_has_error (handle) BIND(C)
INTEGER(C_int) FUNCTION lammps_has_error(handle) BIND(C)
IMPORT :: c_ptr, c_int
IMPLICIT NONE
TYPE(c_ptr), VALUE :: handle
END FUNCTION lammps_has_error
INTEGER (c_int) FUNCTION lammps_get_last_error_message &
INTEGER(c_int) FUNCTION lammps_get_last_error_message &
(handle, buffer, buf_size) BIND(C)
IMPORT :: c_ptr, c_int, c_char
IMPLICIT NONE
@ -700,14 +700,14 @@ CONTAINS
END SUBROUTINE lmp_commands_string
! equivalent function to lammps_get_natoms
REAL (c_double) FUNCTION lmp_get_natoms(self)
REAL(c_double) FUNCTION lmp_get_natoms(self)
CLASS(lammps) :: self
lmp_get_natoms = lammps_get_natoms(self%handle)
END FUNCTION lmp_get_natoms
! equivalent function to lammps_get_thermo
REAL (c_double) FUNCTION lmp_get_thermo(self,name)
REAL(c_double) FUNCTION lmp_get_thermo(self,name)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*) :: name
TYPE(C_ptr) :: Cname
@ -724,7 +724,7 @@ CONTAINS
REAL(c_double), INTENT(OUT), TARGET, OPTIONAL :: xy, yz, xz
LOGICAL, INTENT(OUT), OPTIONAL :: pflags(3), boxflag
INTEGER(c_int), TARGET :: C_pflags(3), C_boxflag
TYPE (c_ptr) :: ptr(7)
TYPE(c_ptr) :: ptr(7)
ptr = c_null_ptr
IF ( PRESENT(boxlo) ) ptr(1) = C_LOC(boxlo(1))
@ -752,7 +752,7 @@ CONTAINS
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
REAL(c_double), DIMENSION(MEMINFO_ELEM), INTENT(OUT) :: meminfo
CALL lammps_memory_usage(self%handle,meminfo)
END SUBROUTINE lmp_memory_usage
@ -765,7 +765,7 @@ CONTAINS
END FUNCTION lmp_get_mpi_comm
! equivalent function to lammps_extract_setting
INTEGER (c_int) FUNCTION lmp_extract_setting(self, keyword)
INTEGER(c_int) FUNCTION lmp_extract_setting(self, keyword)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(IN) :: keyword
TYPE(c_ptr) :: Ckeyword
@ -778,7 +778,7 @@ CONTAINS
! equivalent function to lammps_extract_global
! the assignment is actually overloaded so as to bind the pointers to
! lammps data based on the information available from LAMMPS
FUNCTION lmp_extract_global(self, name) RESULT (global_data)
FUNCTION lmp_extract_global(self, name) RESULT(global_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: name
TYPE(lammps_data) :: global_data
@ -849,7 +849,7 @@ CONTAINS
! equivalent function to lammps_extract_atom
! the assignment is actually overloaded so as to bind the pointers to
! lammps data based on the information available from LAMMPS
FUNCTION lmp_extract_atom (self, name) RESULT (peratom_data)
FUNCTION lmp_extract_atom(self, name) RESULT(peratom_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: name
TYPE(lammps_data) :: peratom_data
@ -916,7 +916,7 @@ CONTAINS
! equivalent function to lammps_extract_compute
! the assignment operator is overloaded so as to bind the pointers to
! lammps data based on the information available from LAMMPS
FUNCTION lmp_extract_compute (self, id, style, type) RESULT (compute_data)
FUNCTION lmp_extract_compute(self, id, style, type) RESULT(compute_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN) :: style, type
@ -980,7 +980,7 @@ CONTAINS
CALL lammps_free(Cid)
END FUNCTION lmp_extract_compute
FUNCTION lmp_extract_fix(self, id, style, type, nrow, ncol) RESULT (fix_data)
FUNCTION lmp_extract_fix(self, id, style, type, nrow, ncol) RESULT(fix_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: id
INTEGER(c_int), INTENT(IN) :: style, type
@ -1079,7 +1079,7 @@ CONTAINS
END FUNCTION lmp_extract_fix
! equivalent function to lammps_extract_variable
FUNCTION lmp_extract_variable(self, name, group) RESULT (variable_data)
FUNCTION lmp_extract_variable(self, name, group) RESULT(variable_data)
CLASS(lammps), INTENT(IN), TARGET :: self
CHARACTER(LEN=*), INTENT(IN) :: name
CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: group
@ -1157,9 +1157,9 @@ CONTAINS
END FUNCTION lmp_extract_variable
! equivalent function to lammps_set_variable
SUBROUTINE lmp_set_variable (self, name, str)
SUBROUTINE lmp_set_variable(self, name, str)
CLASS(lammps), INTENT(IN) :: self
CHARACTER (LEN=*), INTENT(IN) :: name, str
CHARACTER(LEN=*), INTENT(IN) :: name, str
INTEGER :: err
TYPE(C_ptr) :: Cstr, Cname
@ -1183,7 +1183,7 @@ CONTAINS
END FUNCTION lmp_version
! equivalent function to lammps_get_os_info
SUBROUTINE lmp_get_os_info (buffer)
SUBROUTINE lmp_get_os_info(buffer)
CHARACTER(LEN=*) :: buffer
INTEGER(c_int) :: buf_size
CHARACTER(LEN=1,KIND=c_char), DIMENSION(LEN(buffer)), TARGET :: Cbuffer
@ -1193,7 +1193,7 @@ CONTAINS
buffer = ''
ptr = C_LOC(Cbuffer(1))
buf_size = LEN(buffer)
CALL lammps_get_os_info (ptr, buf_size)
CALL lammps_get_os_info(ptr, buf_size)
DO i=1,buf_size
IF ( Cbuffer(i) == C_NULL_CHAR ) EXIT
buffer(i:i) = Cbuffer(i)
@ -1251,8 +1251,8 @@ CONTAINS
! equivalent function to lammps_config_has_package
LOGICAL FUNCTION lmp_config_has_package(name)
CHARACTER(LEN=*), INTENT(IN) :: name
INTEGER (c_int) :: has_package
TYPE (c_ptr) :: Cname
INTEGER(c_int) :: has_package
TYPE(c_ptr) :: Cname
Cname = f2c_string(name)
has_package = lammps_config_has_package(Cname)
@ -1261,7 +1261,7 @@ CONTAINS
END FUNCTION lmp_config_has_package
! equivalent subroutine to lammps_config_package_name
SUBROUTINE lmp_config_package_name (idx, buffer)
SUBROUTINE lmp_config_package_name(idx, buffer)
INTEGER, INTENT(IN) :: idx
CHARACTER(LEN=*), INTENT(OUT) :: buffer
INTEGER(c_int) :: Cidx, Csuccess
@ -1282,7 +1282,7 @@ CONTAINS
END SUBROUTINE lmp_config_package_name
! equivalent function to Python routine .installed_packages()
SUBROUTINE lmp_installed_packages (package, length)
SUBROUTINE lmp_installed_packages(package, length)
CHARACTER(LEN=:), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: package
INTEGER, INTENT(IN), OPTIONAL :: length
INTEGER, PARAMETER :: MAX_BUFFER_LENGTH = 31
@ -1317,7 +1317,7 @@ CONTAINS
END FUNCTION lmp_is_running
! equivalent function to lammps_force_timeout
SUBROUTINE lmp_force_timeout (self)
SUBROUTINE lmp_force_timeout(self)
CLASS(lammps), INTENT(IN) :: self
CALL lammps_force_timeout(self%handle)
@ -1365,7 +1365,7 @@ CONTAINS
! ----------------------------------------------------------------------
! functions to assign user-space pointers to LAMMPS data
! ----------------------------------------------------------------------
SUBROUTINE assign_int_to_lammps_data (lhs, rhs)
SUBROUTINE assign_int_to_lammps_data(lhs, rhs)
INTEGER(c_int), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1376,7 +1376,7 @@ CONTAINS
END IF
END SUBROUTINE assign_int_to_lammps_data
SUBROUTINE assign_int64_to_lammps_data (lhs, rhs)
SUBROUTINE assign_int64_to_lammps_data(lhs, rhs)
INTEGER(c_int64_t), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1387,7 +1387,7 @@ CONTAINS
END IF
END SUBROUTINE assign_int64_to_lammps_data
SUBROUTINE assign_intvec_to_lammps_data (lhs, rhs)
SUBROUTINE assign_intvec_to_lammps_data(lhs, rhs)
INTEGER(c_int), DIMENSION(:), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1398,7 +1398,7 @@ CONTAINS
END IF
END SUBROUTINE assign_intvec_to_lammps_data
SUBROUTINE assign_int64vec_to_lammps_data (lhs, rhs)
SUBROUTINE assign_int64vec_to_lammps_data(lhs, rhs)
INTEGER(c_int64_t), DIMENSION(:), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1409,7 +1409,7 @@ CONTAINS
END IF
END SUBROUTINE assign_int64vec_to_lammps_data
SUBROUTINE assign_double_to_lammps_data (lhs, rhs)
SUBROUTINE assign_double_to_lammps_data(lhs, rhs)
REAL(c_double), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1420,7 +1420,7 @@ CONTAINS
END IF
END SUBROUTINE assign_double_to_lammps_data
SUBROUTINE assign_doublevec_to_lammps_data (lhs, rhs)
SUBROUTINE assign_doublevec_to_lammps_data(lhs, rhs)
REAL(c_double), DIMENSION(:), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1431,7 +1431,7 @@ CONTAINS
END IF
END SUBROUTINE assign_doublevec_to_lammps_data
SUBROUTINE assign_doublemat_to_lammps_data (lhs, rhs)
SUBROUTINE assign_doublemat_to_lammps_data(lhs, rhs)
REAL(c_double), DIMENSION(:,:), INTENT(OUT), POINTER :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1442,7 +1442,7 @@ CONTAINS
END IF
END SUBROUTINE assign_doublemat_to_lammps_data
SUBROUTINE assign_string_to_lammps_data (lhs, rhs)
SUBROUTINE assign_string_to_lammps_data(lhs, rhs)
CHARACTER(LEN=*), INTENT(OUT) :: lhs
CLASS(lammps_data), INTENT(IN) :: rhs
@ -1456,7 +1456,7 @@ CONTAINS
! ----------------------------------------------------------------------
! functions to assign user-space pointers to LAMMPS *fix* data
! ----------------------------------------------------------------------
SUBROUTINE assign_double_to_lammps_fix_data (lhs, rhs)
SUBROUTINE assign_double_to_lammps_fix_data(lhs, rhs)
REAL(c_double), INTENT(OUT) :: lhs
CLASS(lammps_fix_data), INTENT(IN) :: rhs
@ -1467,7 +1467,7 @@ CONTAINS
END IF
END SUBROUTINE assign_double_to_lammps_fix_data
SUBROUTINE assign_doublevec_to_lammps_fix_data (lhs, rhs)
SUBROUTINE assign_doublevec_to_lammps_fix_data(lhs, rhs)
REAL(c_double), DIMENSION(:), INTENT(OUT), POINTER :: lhs
CLASS(lammps_fix_data), INTENT(IN) :: rhs
@ -1478,7 +1478,7 @@ CONTAINS
END IF
END SUBROUTINE assign_doublevec_to_lammps_fix_data
SUBROUTINE assign_doublemat_to_lammps_fix_data (lhs, rhs)
SUBROUTINE assign_doublemat_to_lammps_fix_data(lhs, rhs)
REAL(c_double), DIMENSION(:,:), INTENT(OUT), POINTER :: lhs
CLASS(lammps_fix_data), INTENT(IN) :: rhs
@ -1492,7 +1492,7 @@ CONTAINS
! ----------------------------------------------------------------------
! functions to assign user-space pointers to LAMMPS *variable* data
! ----------------------------------------------------------------------
SUBROUTINE assign_double_to_lammps_variable_data (lhs, rhs)
SUBROUTINE assign_double_to_lammps_variable_data(lhs, rhs)
REAL(c_double), INTENT(OUT) :: lhs
CLASS(lammps_variable_data), INTENT(IN) :: rhs
@ -1503,7 +1503,7 @@ CONTAINS
END IF
END SUBROUTINE assign_double_to_lammps_variable_data
SUBROUTINE assign_doublevec_to_lammps_variable_data (lhs, rhs)
SUBROUTINE assign_doublevec_to_lammps_variable_data(lhs, rhs)
REAL(c_double), DIMENSION(:), ALLOCATABLE, INTENT(OUT) :: lhs
CLASS(lammps_variable_data), INTENT(IN) :: rhs
@ -1516,7 +1516,7 @@ CONTAINS
END IF
END SUBROUTINE assign_doublevec_to_lammps_variable_data
SUBROUTINE assign_string_to_lammps_variable_data (lhs, rhs)
SUBROUTINE assign_string_to_lammps_variable_data(lhs, rhs)
CHARACTER(LEN=*), INTENT(OUT) :: lhs
CLASS(lammps_variable_data), INTENT(IN) :: rhs
@ -1531,31 +1531,31 @@ CONTAINS
! Generic function to catch all errors in assignments of LAMMPS data to
! user-space variables/pointers
! ----------------------------------------------------------------------
SUBROUTINE assignment_error (type1, str2)
SUBROUTINE assignment_error(type1, str2)
CLASS(lammps_data_baseclass), INTENT(IN) :: type1
CHARACTER (LEN=*), INTENT(IN) :: str2
CHARACTER (LEN=:), ALLOCATABLE :: str1
CHARACTER(LEN=*), INTENT(IN) :: str2
CHARACTER(LEN=:), ALLOCATABLE :: str1
SELECT CASE (type1%datatype)
CASE (DATA_INT)
SELECT CASE(type1%datatype)
CASE(DATA_INT)
str1 = 'scalar int'
CASE (DATA_INT_1D)
CASE(DATA_INT_1D)
str1 = 'vector of ints'
CASE (DATA_INT_2D)
CASE(DATA_INT_2D)
str1 = 'matrix of ints'
CASE (DATA_INT64)
CASE(DATA_INT64)
str1 = 'scalar long int'
CASE (DATA_INT64_1D)
CASE(DATA_INT64_1D)
str1 = 'vector of long ints'
CASE (DATA_INT64_2D)
CASE(DATA_INT64_2D)
str1 = 'matrix of long ints'
CASE (DATA_DOUBLE)
CASE(DATA_DOUBLE)
str1 = 'scalar double'
CASE (DATA_DOUBLE_1D)
CASE(DATA_DOUBLE_1D)
str1 = 'vector of doubles'
CASE (DATA_DOUBLE_2D)
CASE(DATA_DOUBLE_2D)
str1 = 'matrix of doubles'
CASE (DATA_STRING)
CASE(DATA_STRING)
str1 = 'string'
CASE DEFAULT
str1 = 'that type'