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add fortran module tests for extracting atom properties with array dimensions

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This commit is contained in:
Axel Kohlmeyer
2024-08-31 12:16:27 -04:00
parent 6f114eddea
commit 78597a9c39
4 changed files with 97 additions and 11 deletions
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54
unittest/fortran/test_fortran_extract_atom.f90
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@ -24,12 +24,13 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_extract_atom() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input
USE keepstuff, ONLY : lmp, big_input, cont_input, pair_input, prop_input
IMPLICIT NONE
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%commands_list(prop_input)
END SUBROUTINE f_lammps_setup_extract_atom
FUNCTION f_lammps_extract_atom_mass() BIND(C)
@ -44,6 +45,19 @@ FUNCTION f_lammps_extract_atom_mass() BIND(C)
f_lammps_extract_atom_mass = mass(1)
END FUNCTION f_lammps_extract_atom_mass
FUNCTION f_lammps_extract_atom_mass_size() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_extract_atom_mass_size, ntypes
REAL(c_double), DIMENSION(:), POINTER :: mass => NULL()
ntypes = lmp%extract_setting('ntypes')
mass = lmp%extract_atom('mass')
f_lammps_extract_atom_mass_size = SIZE(mass)
END FUNCTION f_lammps_extract_atom_mass_size
FUNCTION f_lammps_extract_atom_tag_int(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
@ -83,6 +97,18 @@ FUNCTION f_lammps_extract_atom_type(i) BIND(C)
f_lammps_extract_atom_type = atype(i)
END FUNCTION f_lammps_extract_atom_type
FUNCTION f_lammps_extract_atom_type_size() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int) :: f_lammps_extract_atom_type_size
INTEGER(c_int), DIMENSION(:), POINTER :: atype => NULL()
atype = lmp%extract_atom('type')
f_lammps_extract_atom_type_size = size(atype)
END FUNCTION f_lammps_extract_atom_type_size
FUNCTION f_lammps_extract_atom_mask(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
@ -109,6 +135,19 @@ SUBROUTINE f_lammps_extract_atom_x(i, x) BIND(C)
x = xptr(:,i)
END SUBROUTINE f_lammps_extract_atom_x
FUNCTION f_lammps_extract_atom_x_size(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_extract_atom_x_size
REAL(c_double), DIMENSION(:,:), POINTER :: xptr => NULL()
xptr = lmp%extract_atom('x')
f_lammps_extract_atom_x_size = SIZE(xptr, i)
END FUNCTION f_lammps_extract_atom_x_size
SUBROUTINE f_lammps_extract_atom_v(i, v) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
@ -121,3 +160,16 @@ SUBROUTINE f_lammps_extract_atom_v(i, v) BIND(C)
vptr = lmp%extract_atom('v')
v = vptr(:,i)
END SUBROUTINE f_lammps_extract_atom_v
FUNCTION f_lammps_extract_atom_v_size(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
INTEGER(c_int) :: f_lammps_extract_atom_v_size
REAL(c_double), DIMENSION(:,:), POINTER :: xptr => NULL()
xptr = lmp%extract_atom('v')
f_lammps_extract_atom_v_size = SIZE(xptr, i)
END FUNCTION f_lammps_extract_atom_v_size