I wrote unit tests for all the Fortran interface commands in this pull request

2022-09-14 21:07:32 -05:00
parent 9a44d708e9
commit 72573987fa
11 changed files with 1556 additions and 212 deletions
--- a/unittest/fortran/test_fortran_box.f90
+++ b/unittest/fortran/test_fortran_box.f90
@ -0,0 +1,142 @@
+MODULE keepbox
+  USE liblammps
+  IMPLICIT NONE
+  TYPE(LAMMPS) :: lmp
+  CHARACTER(len=40), DIMENSION(3), PARAMETER :: demo_input = &
+      [ CHARACTER(len=40) ::                                &
+      'region       box block 0 $x 0 2 0 2',                &
+      'create_box 1 box',                                   &
+      'create_atoms 1 single 1.0 1.0 ${zpos}' ]
+  CHARACTER(len=40), DIMENSION(2), PARAMETER :: cont_input = &
+      [ CHARACTER(len=40) ::                                &
+      'create_atoms 1 single &',                            &
+      ' 0.2 0.1 0.1' ]
+END MODULE keepbox
+
+FUNCTION f_lammps_with_args() BIND(C, name="f_lammps_with_args")
+  USE ISO_C_BINDING, ONLY: c_ptr
+  USE liblammps
+  USE keepbox,      ONLY: lmp
+  IMPLICIT NONE
+  TYPE(c_ptr) :: f_lammps_with_args
+
+  CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
+      [ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
+      '-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
+
+  lmp = lammps(args)
+  f_lammps_with_args = lmp%handle
+END FUNCTION f_lammps_with_args
+
+SUBROUTINE f_lammps_close() BIND(C, name="f_lammps_close")
+  USE ISO_C_BINDING, ONLY: c_null_ptr
+  USE liblammps
+  USE keepbox, ONLY: lmp
+  IMPLICIT NONE
+
+  CALL lmp%close()
+  lmp%handle = c_null_ptr
+END SUBROUTINE f_lammps_close
+
+SUBROUTINE f_lammps_box_setup () BIND(C)
+   USE liblammps
+   USE keepbox, ONLY : lmp, demo_input
+   IMPLICIT NONE
+
+   CALL lmp%commands_list(demo_input)
+END SUBROUTINE f_lammps_box_setup
+
+SUBROUTINE f_lammps_delete_everything() BIND(C)
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+
+   CALL lmp%command("delete_atoms group all");
+END SUBROUTINE f_lammps_delete_everything
+
+FUNCTION f_lammps_extract_box_xlo () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: f_lammps_extract_box_xlo
+   REAL (c_double) :: boxdim(3)
+
+   CALL lmp%extract_box(boxlo=boxdim)
+   f_lammps_extract_box_xlo = boxdim(1)
+END FUNCTION f_lammps_extract_box_xlo
+
+FUNCTION f_lammps_extract_box_xhi () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: f_lammps_extract_box_xhi
+   REAL (c_double) :: boxdim(3)
+
+   CALL lmp%extract_box(boxhi=boxdim)
+   f_lammps_extract_box_xhi = boxdim(1)
+END FUNCTION f_lammps_extract_box_xhi
+
+FUNCTION f_lammps_extract_box_ylo () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: f_lammps_extract_box_ylo
+   REAL (c_double) :: boxdim(3)
+
+   CALL lmp%extract_box(boxlo=boxdim)
+   f_lammps_extract_box_ylo = boxdim(2)
+END FUNCTION f_lammps_extract_box_ylo
+
+FUNCTION f_lammps_extract_box_yhi () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: f_lammps_extract_box_yhi
+   REAL (c_double) :: boxdim(3)
+
+   CALL lmp%extract_box(boxhi=boxdim)
+   f_lammps_extract_box_yhi = boxdim(2)
+END FUNCTION f_lammps_extract_box_yhi
+
+FUNCTION f_lammps_extract_box_zlo () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: f_lammps_extract_box_zlo
+   REAL (c_double) :: boxdim(3)
+
+   CALL lmp%extract_box(boxlo=boxdim)
+   f_lammps_extract_box_zlo = boxdim(2)
+END FUNCTION f_lammps_extract_box_zlo
+
+FUNCTION f_lammps_extract_box_zhi () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: f_lammps_extract_box_zhi
+   REAL (c_double) :: boxdim(3)
+
+   CALL lmp%extract_box(boxhi=boxdim)
+   f_lammps_extract_box_zhi = boxdim(2)
+END FUNCTION f_lammps_extract_box_zhi
+
+SUBROUTINE f_lammps_reset_box_2x () BIND(C)
+   USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
+   USE liblammps
+   USE keepbox, ONLY : lmp
+   IMPLICIT NONE
+   REAL (c_double) :: newlo(3), newhi(3), xy, yz, xz
+
+   xy = 0.0_c_double
+   yz = 0.0_c_double
+   xz = 0.0_c_double
+   newlo = [-1.0_c_double, -1.0_c_double, -1.0_c_double]
+   newhi = [3.0_c_double, 3.0_c_double, 3.0_c_double]
+   CALL lmp%reset_box(newlo, newhi, xy, yz, xz)
+END SUBROUTINE f_lammps_reset_box_2x