ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

added get_last_error_message; still working on its unit test

Browse Source
This commit is contained in:
Karl Hammond
2022-09-26 21:56:03 -05:00
parent 1072a5bda2
commit 2072e08624
2 changed files with 62 additions and 26 deletions
Download Patch File Download Diff File Expand all files Collapse all files

83
fortran/lammps.f90
View File

@ -81,26 +81,27 @@ MODULE LIBLAMMPS
TYPE(lammps_style) :: style TYPE(lammps_style) :: style
TYPE(lammps_type) :: type TYPE(lammps_type) :: type
CONTAINS CONTAINS
PROCEDURE :: close => lmp_close PROCEDURE :: close => lmp_close
PROCEDURE :: error => lmp_error PROCEDURE :: error => lmp_error
PROCEDURE :: file => lmp_file PROCEDURE :: file => lmp_file
PROCEDURE :: command => lmp_command PROCEDURE :: command => lmp_command
PROCEDURE :: commands_list => lmp_commands_list PROCEDURE :: commands_list => lmp_commands_list
PROCEDURE :: commands_string => lmp_commands_string PROCEDURE :: commands_string => lmp_commands_string
PROCEDURE :: get_natoms => lmp_get_natoms PROCEDURE :: get_natoms => lmp_get_natoms
PROCEDURE :: get_thermo => lmp_get_thermo PROCEDURE :: get_thermo => lmp_get_thermo
PROCEDURE :: extract_box => lmp_extract_box PROCEDURE :: extract_box => lmp_extract_box
PROCEDURE :: reset_box => lmp_reset_box PROCEDURE :: reset_box => lmp_reset_box
PROCEDURE :: memory_usage => lmp_memory_usage PROCEDURE :: memory_usage => lmp_memory_usage
PROCEDURE :: get_mpi_comm => lmp_get_mpi_comm PROCEDURE :: get_mpi_comm => lmp_get_mpi_comm
PROCEDURE :: extract_setting => lmp_extract_setting PROCEDURE :: extract_setting => lmp_extract_setting
PROCEDURE :: extract_global => lmp_extract_global PROCEDURE :: extract_global => lmp_extract_global
PROCEDURE :: extract_atom => lmp_extract_atom PROCEDURE :: extract_atom => lmp_extract_atom
PROCEDURE :: extract_compute => lmp_extract_compute PROCEDURE :: extract_compute => lmp_extract_compute
! !
PROCEDURE :: version => lmp_version PROCEDURE :: version => lmp_version
PROCEDURE :: is_running => lmp_is_running PROCEDURE :: is_running => lmp_is_running
PROCEDURE :: has_error => lmp_has_error PROCEDURE :: has_error => lmp_has_error
PROCEDURE :: get_last_error_message => lmp_get_last_error_message
END TYPE lammps END TYPE lammps
INTERFACE lammps INTERFACE lammps
@ -416,12 +417,18 @@ MODULE LIBLAMMPS
!SUBROUTINE lammps_force_timeout !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 IMPORT :: c_ptr, c_int
IMPLICIT NONE IMPLICIT NONE
TYPE(C_ptr), VALUE :: handle TYPE(c_ptr), VALUE :: handle
END FUNCTION lammps_has_error 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
TYPE(c_ptr), VALUE :: handle, buffer
INTEGER(c_int), VALUE :: buf_size
END FUNCTION lammps_get_last_error_message
END INTERFACE END INTERFACE
@ -852,12 +859,40 @@ CONTAINS
! equivalent function to lammps_has_error ! equivalent function to lammps_has_error
LOGICAL FUNCTION lmp_has_error(self) LOGICAL FUNCTION lmp_has_error(self)
CLASS(lammps), INTENT(IN) :: self CLASS(lammps), INTENT(IN) :: self
INTEGER(C_int) :: has_error INTEGER(c_int) :: has_error
has_error = lammps_has_error(self%handle) has_error = lammps_has_error(self%handle)
lmp_has_error = (has_error /= 0_C_int) lmp_has_error = (has_error /= 0_c_int)
END FUNCTION lmp_has_error END FUNCTION lmp_has_error
! equivalent function to lammps_get_last_error_message
SUBROUTINE lmp_get_last_error_message(self, buffer, status)
CLASS(lammps), INTENT(IN) :: self
CHARACTER(LEN=*), INTENT(OUT) :: buffer
INTEGER, INTENT(OUT), OPTIONAL :: status
INTEGER(c_int) :: length, Cstatus, i
TYPE(c_ptr) :: Cbuffer
buffer = ''
IF ( lmp_has_error(self) ) THEN
length = LEN(buffer)
Cbuffer = f2cstring(buffer)
Cstatus = lammps_get_last_error_message(self%handle, Cbuffer, length)
length = MIN(LEN(buffer), c_strlen(Cbuffer))
FORALL ( i=1:length )
buffer(i:i) = Cbuffer(i)
END FORALL
IF ( PRESENT(status) ) THEN
status = Cstatus
END IF
ELSE
buffer = ''
IF ( PRESENT(status) ) THEN
status = 0
END IF
END IF
END SUBROUTINE lmp_get_last_error_message
! equivalent function to lammps_is_running ! equivalent function to lammps_is_running
LOGICAL FUNCTION lmp_is_running(self) LOGICAL FUNCTION lmp_is_running(self)
CLASS(lammps), INTENT(IN) :: self CLASS(lammps), INTENT(IN) :: self

3
unittest/fortran/wrap_properties.cpp
View File

@ -111,5 +111,6 @@ TEST_F(LAMMPS_properties, extract_setting)
TEST_F(LAMMPS_properties, has_error) TEST_F(LAMMPS_properties, has_error)
{ {
EXPECT_EQ(f_lammps_has_error(), 0); EXPECT_EQ(f_lammps_has_error(), lammps_has_error(lmp));
// TODO: How to test the error message itself?
}; };