add tests for gathering angles, dihedrals, impropers from fortran
This commit is contained in:
Axel Kohlmeyer
@ -240,15 +240,15 @@ FUNCTION f_lammps_test_gather_bonds_small() BIND(C) RESULT(count)
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count = 0
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DO i=1, nbonds
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count = count + check_bond(i, 5, 1, 2, bonds_array)
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count = count + check_bond(i, 3, 1, 3, bonds_array);
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count = count + check_bond(i, 2, 3, 4, bonds_array);
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count = count + check_bond(i, 2, 3, 5, bonds_array);
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count = count + check_bond(i, 1, 3, 6, bonds_array);
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count = count + check_bond(i, 3, 6, 8, bonds_array);
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count = count + check_bond(i, 4, 6, 7, bonds_array);
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count = count + check_bond(i, 5, 8, 9, bonds_array);
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count = count + check_bond(i, 5, 27, 28, bonds_array);
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count = count + check_bond(i, 5, 27, 29, bonds_array);
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count = count + check_bond(i, 3, 1, 3, bonds_array)
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count = count + check_bond(i, 2, 3, 4, bonds_array)
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count = count + check_bond(i, 2, 3, 5, bonds_array)
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count = count + check_bond(i, 1, 3, 6, bonds_array)
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count = count + check_bond(i, 3, 6, 8, bonds_array)
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count = count + check_bond(i, 4, 6, 7, bonds_array)
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count = count + check_bond(i, 5, 8, 9, bonds_array)
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count = count + check_bond(i, 5, 27, 28, bonds_array)
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count = count + check_bond(i, 5, 27, 29, bonds_array)
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END DO
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CONTAINS
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@ -286,15 +286,15 @@ FUNCTION f_lammps_test_gather_bonds_big() BIND(C) RESULT(count)
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count = 0
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DO i=1, nbonds
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count = count + check_bond(i, 5, 1, 2, bonds_array)
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count = count + check_bond(i, 3, 1, 3, bonds_array);
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count = count + check_bond(i, 2, 3, 4, bonds_array);
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count = count + check_bond(i, 2, 3, 5, bonds_array);
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count = count + check_bond(i, 1, 3, 6, bonds_array);
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count = count + check_bond(i, 3, 6, 8, bonds_array);
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count = count + check_bond(i, 4, 6, 7, bonds_array);
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count = count + check_bond(i, 5, 8, 9, bonds_array);
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count = count + check_bond(i, 5, 27, 28, bonds_array);
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count = count + check_bond(i, 5, 27, 29, bonds_array);
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count = count + check_bond(i, 3, 1, 3, bonds_array)
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count = count + check_bond(i, 2, 3, 4, bonds_array)
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count = count + check_bond(i, 2, 3, 5, bonds_array)
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count = count + check_bond(i, 1, 3, 6, bonds_array)
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count = count + check_bond(i, 3, 6, 8, bonds_array)
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count = count + check_bond(i, 4, 6, 7, bonds_array)
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count = count + check_bond(i, 5, 8, 9, bonds_array)
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count = count + check_bond(i, 5, 27, 28, bonds_array)
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count = count + check_bond(i, 5, 27, 29, bonds_array)
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END DO
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CONTAINS
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@ -314,6 +314,282 @@ CONTAINS
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END FUNCTION f_lammps_test_gather_bonds_big
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FUNCTION f_lammps_test_gather_angles_small() BIND(C) RESULT(count)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER :: i, nangles, size_bigint
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INTEGER(c_int) :: count
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET :: angles
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INTEGER(c_int), DIMENSION(:,:), POINTER :: angles_array
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INTEGER(c_int), POINTER :: nangles_small
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INTEGER(c_int64_t), POINTER :: nangles_big
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size_bigint = lmp%extract_setting('bigint')
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IF (size_bigint == 4) THEN
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nangles_small = lmp%extract_global('nangles')
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nangles = nangles_small
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ELSE
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nangles_big = lmp%extract_global('nangles')
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nangles = nangles_big
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END IF
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CALL lmp%gather_angles(angles)
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angles_array(1:4,1:SIZE(angles)/4) => angles
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count = 0
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DO i=1, nangles
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count = count + check_angle(i, 4, 2, 1, 3, angles_array)
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count = count + check_angle(i, 4, 1, 3, 5, angles_array)
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count = count + check_angle(i, 4, 1, 3, 4, angles_array)
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count = count + check_angle(i, 4, 13, 12, 15, angles_array)
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count = count + check_angle(i, 4, 13, 12, 14, angles_array)
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count = count + check_angle(i, 2, 5, 3, 6, angles_array)
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count = count + check_angle(i, 2, 4, 3, 6, angles_array)
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count = count + check_angle(i, 3, 3, 6, 7, angles_array)
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count = count + check_angle(i, 3, 3, 6, 8, angles_array)
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count = count + check_angle(i, 1, 22, 21, 23, angles_array)
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END DO
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CONTAINS
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INTEGER FUNCTION check_angle(idx, aatom1, aatom2, aatom3, atype, aarray)
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: idx, aatom1, aatom2, aatom3, atype
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INTEGER(c_int), DIMENSION(:,:) :: aarray
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check_angle = 0
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IF ((aarray(1,idx) == aatom1) .AND. (aarray(2,idx) == aatom2) .AND. (aarray(3,idx) == aatom3)) THEN
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IF (aarray(4,idx) == atype) check_angle = 1
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END IF
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IF ((aarray(1,idx) == aatom3) .AND. (aarray(2,idx) == aatom2) .AND. (aarray(3,idx) == aatom1)) THEN
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IF (aarray(4,idx) == atype) check_angle = 1
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END IF
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END FUNCTION check_angle
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END FUNCTION f_lammps_test_gather_angles_small
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FUNCTION f_lammps_test_gather_angles_big() BIND(C) RESULT(count)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER :: i, nangles
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INTEGER(c_int) :: count
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INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET :: angles
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INTEGER(c_int64_t), DIMENSION(:,:), POINTER :: angles_array
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INTEGER(c_int64_t), POINTER :: nangles_big
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nangles_big = lmp%extract_global('nangles')
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nangles = nangles_big
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CALL lmp%gather_angles(angles)
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angles_array(1:4,1:SIZE(angles)/4) => angles
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count = 0
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DO i=1, nangles
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count = count + check_angle(i, 4, 2, 1, 3, angles_array)
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count = count + check_angle(i, 4, 1, 3, 5, angles_array)
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count = count + check_angle(i, 4, 1, 3, 4, angles_array)
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count = count + check_angle(i, 4, 13, 12, 15, angles_array)
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count = count + check_angle(i, 4, 13, 12, 14, angles_array)
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count = count + check_angle(i, 2, 5, 3, 6, angles_array)
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count = count + check_angle(i, 2, 4, 3, 6, angles_array)
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count = count + check_angle(i, 3, 3, 6, 7, angles_array)
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count = count + check_angle(i, 3, 3, 6, 8, angles_array)
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count = count + check_angle(i, 1, 22, 21, 23, angles_array)
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END DO
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CONTAINS
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INTEGER FUNCTION check_angle(idx, aatom1, aatom2, aatom3, atype, aarray)
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: idx, aatom1, aatom2, aatom3, atype
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INTEGER(c_int64_t), DIMENSION(:,:) :: aarray
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check_angle = 0
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IF ((aarray(1,idx) == aatom1) .AND. (aarray(2,idx) == aatom2) .AND. (aarray(3,idx) == aatom3)) THEN
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IF (aarray(4,idx) == atype) check_angle = 1
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END IF
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IF ((aarray(1,idx) == aatom3) .AND. (aarray(2,idx) == aatom2) .AND. (aarray(3,idx) == aatom1)) THEN
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IF (aarray(4,idx) == atype) check_angle = 1
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END IF
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END FUNCTION check_angle
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END FUNCTION f_lammps_test_gather_angles_big
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FUNCTION f_lammps_test_gather_dihedrals_small() BIND(C) RESULT(count)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER :: i, ndihedrals, size_bigint
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INTEGER(c_int) :: count
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET :: dihedrals
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INTEGER(c_int), DIMENSION(:,:), POINTER :: dihedrals_array
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INTEGER(c_int), POINTER :: ndihedrals_small
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INTEGER(c_int64_t), POINTER :: ndihedrals_big
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size_bigint = lmp%extract_setting('bigint')
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IF (size_bigint == 4) THEN
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ndihedrals_small = lmp%extract_global('ndihedrals')
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ndihedrals = ndihedrals_small
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ELSE
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ndihedrals_big = lmp%extract_global('ndihedrals')
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ndihedrals = ndihedrals_big
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END IF
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CALL lmp%gather_dihedrals(dihedrals)
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dihedrals_array(1:5,1:SIZE(dihedrals)/5) => dihedrals
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count = 0
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DO i=1, ndihedrals
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count = count + check_dihedral(i, 2, 2, 1, 3, 6, dihedrals_array)
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count = count + check_dihedral(i, 2, 2, 1, 3, 4, dihedrals_array)
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count = count + check_dihedral(i, 3, 2, 1, 3, 5, dihedrals_array)
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count = count + check_dihedral(i, 1, 1, 3, 6, 8, dihedrals_array)
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count = count + check_dihedral(i, 1, 1, 3, 6, 7, dihedrals_array)
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count = count + check_dihedral(i, 5, 4, 3, 6, 8, dihedrals_array)
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count = count + check_dihedral(i, 5, 4, 3, 6, 7, dihedrals_array)
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count = count + check_dihedral(i, 5, 16, 10, 12, 13, dihedrals_array)
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count = count + check_dihedral(i, 5, 16, 10, 12, 14, dihedrals_array)
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count = count + check_dihedral(i, 5, 16, 10, 12, 15, dihedrals_array)
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END DO
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CONTAINS
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INTEGER FUNCTION check_dihedral(idx, datom1, datom2, datom3, datom4, dtype, darray)
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: idx, datom1, datom2, datom3, datom4, dtype
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INTEGER(c_int), DIMENSION(:,:) :: darray
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check_dihedral = 0
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IF ((darray(1,idx) == datom1) .AND. (darray(2,idx) == datom2) &
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.AND. (darray(3,idx) == datom3) .AND. (darray(4,idx) == datom4)) THEN
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IF (darray(5,idx) == dtype) check_dihedral = 1
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END IF
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END FUNCTION check_dihedral
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END FUNCTION f_lammps_test_gather_dihedrals_small
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FUNCTION f_lammps_test_gather_dihedrals_big() BIND(C) RESULT(count)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER :: i, ndihedrals
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INTEGER(c_int) :: count
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INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET :: dihedrals
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INTEGER(c_int64_t), DIMENSION(:,:), POINTER :: dihedrals_array
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INTEGER(c_int64_t), POINTER :: ndihedrals_big
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ndihedrals_big = lmp%extract_global('ndihedrals')
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ndihedrals = ndihedrals_big
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CALL lmp%gather_dihedrals(dihedrals)
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dihedrals_array(1:5,1:SIZE(dihedrals)/5) => dihedrals
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count = 0
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DO i=1, ndihedrals
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count = count + check_dihedral(i, 2, 2, 1, 3, 6, dihedrals_array)
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count = count + check_dihedral(i, 2, 2, 1, 3, 4, dihedrals_array)
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count = count + check_dihedral(i, 3, 2, 1, 3, 5, dihedrals_array)
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count = count + check_dihedral(i, 1, 1, 3, 6, 8, dihedrals_array)
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count = count + check_dihedral(i, 1, 1, 3, 6, 7, dihedrals_array)
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count = count + check_dihedral(i, 5, 4, 3, 6, 8, dihedrals_array)
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count = count + check_dihedral(i, 5, 4, 3, 6, 7, dihedrals_array)
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count = count + check_dihedral(i, 5, 16, 10, 12, 13, dihedrals_array)
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count = count + check_dihedral(i, 5, 16, 10, 12, 14, dihedrals_array)
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count = count + check_dihedral(i, 5, 16, 10, 12, 15, dihedrals_array)
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END DO
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CONTAINS
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INTEGER FUNCTION check_dihedral(idx, datom1, datom2, datom3, datom4, dtype, darray)
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: idx, datom1, datom2, datom3, datom4, dtype
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INTEGER(c_int64_t), DIMENSION(:,:) :: darray
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check_dihedral = 0
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IF ((darray(1,idx) == datom1) .AND. (darray(2,idx) == datom2) &
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.AND. (darray(3,idx) == datom3) .AND. (darray(4,idx) == datom4)) THEN
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IF (darray(5,idx) == dtype) check_dihedral = 1
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END IF
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END FUNCTION check_dihedral
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END FUNCTION f_lammps_test_gather_dihedrals_big
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FUNCTION f_lammps_test_gather_impropers_small() BIND(C) RESULT(count)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER :: i, nimpropers, size_bigint
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INTEGER(c_int) :: count
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INTEGER(c_int), DIMENSION(:), ALLOCATABLE, TARGET :: impropers
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INTEGER(c_int), DIMENSION(:,:), POINTER :: impropers_array
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INTEGER(c_int), POINTER :: nimpropers_small
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INTEGER(c_int64_t), POINTER :: nimpropers_big
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size_bigint = lmp%extract_setting('bigint')
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IF (size_bigint == 4) THEN
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nimpropers_small = lmp%extract_global('nimpropers')
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nimpropers = nimpropers_small
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ELSE
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nimpropers_big = lmp%extract_global('nimpropers')
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nimpropers = nimpropers_big
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END IF
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CALL lmp%gather_impropers(impropers)
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impropers_array(1:5,1:SIZE(impropers)/5) => impropers
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count = 0
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DO i=1, nimpropers
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count = count + check_improper(i, 1, 6, 3, 8, 7, impropers_array)
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count = count + check_improper(i, 2, 8, 6, 10, 9, impropers_array)
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END DO
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CONTAINS
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INTEGER FUNCTION check_improper(idx, datom1, datom2, datom3, datom4, dtype, darray)
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: idx, datom1, datom2, datom3, datom4, dtype
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INTEGER(c_int), DIMENSION(:,:) :: darray
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check_improper = 0
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IF ((darray(1,idx) == datom1) .AND. (darray(2,idx) == datom2) &
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.AND. (darray(3,idx) == datom3) .AND. (darray(4,idx) == datom4)) THEN
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IF (darray(5,idx) == dtype) check_improper = 1
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END IF
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END FUNCTION check_improper
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END FUNCTION f_lammps_test_gather_impropers_small
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FUNCTION f_lammps_test_gather_impropers_big() BIND(C) RESULT(count)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_int64_t
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USE LIBLAMMPS
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USE keepstuff, ONLY : lmp
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IMPLICIT NONE
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INTEGER :: i, nimpropers
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INTEGER(c_int) :: count
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INTEGER(c_int64_t), DIMENSION(:), ALLOCATABLE, TARGET :: impropers
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INTEGER(c_int64_t), DIMENSION(:,:), POINTER :: impropers_array
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INTEGER(c_int64_t), POINTER :: nimpropers_big
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nimpropers_big = lmp%extract_global('nimpropers')
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nimpropers = nimpropers_big
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CALL lmp%gather_impropers(impropers)
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impropers_array(1:5,1:SIZE(impropers)/5) => impropers
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count = 0
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DO i=1, nimpropers
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count = count + check_improper(i, 1, 6, 3, 8, 7, impropers_array)
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count = count + check_improper(i, 2, 8, 6, 10, 9, impropers_array)
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END DO
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CONTAINS
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INTEGER FUNCTION check_improper(idx, datom1, datom2, datom3, datom4, dtype, darray)
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: idx, datom1, datom2, datom3, datom4, dtype
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INTEGER(c_int64_t), DIMENSION(:,:) :: darray
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check_improper = 0
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IF ((darray(1,idx) == datom1) .AND. (darray(2,idx) == datom2) &
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.AND. (darray(3,idx) == datom3) .AND. (darray(4,idx) == datom4)) THEN
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IF (darray(5,idx) == dtype) check_improper = 1
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END IF
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END FUNCTION check_improper
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END FUNCTION f_lammps_test_gather_impropers_big
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FUNCTION f_lammps_gather_pe_atom(i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
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USE LIBLAMMPS
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@ -32,9 +32,15 @@ void f_lammps_scatter_atoms_positions();
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void f_lammps_setup_gather_topology();
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int f_lammps_test_gather_bonds_small();
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int f_lammps_test_gather_bonds_big();
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int f_lammps_test_gather_angles_small();
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int f_lammps_test_gather_angles_big();
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int f_lammps_test_gather_dihedrals_small();
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int f_lammps_test_gather_dihedrals_big();
|
||||
int f_lammps_test_gather_impropers_small();
|
||||
int f_lammps_test_gather_impropers_big();
|
||||
double f_lammps_gather_pe_atom(int);
|
||||
double f_lammps_gather_pe_atom_concat(int);
|
||||
void f_lammps_gather_pe_atom_subset(int*, double*);
|
||||
void f_lammps_gather_pe_atom_subset(int *, double *);
|
||||
void f_lammps_scatter_compute();
|
||||
void f_lammps_scatter_subset_compute();
|
||||
}
|
||||
@ -229,6 +235,39 @@ TEST_F(LAMMPS_gather_scatter, gather_bonds)
|
||||
#endif
|
||||
};
|
||||
|
||||
TEST_F(LAMMPS_gather_scatter, gather_angles)
|
||||
{
|
||||
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
|
||||
f_lammps_setup_gather_topology();
|
||||
#ifdef LAMMPS_BIGBIG
|
||||
EXPECT_EQ(f_lammps_test_gather_angles_big(), 10);
|
||||
#else
|
||||
EXPECT_EQ(f_lammps_test_gather_angles_small(), 10);
|
||||
#endif
|
||||
};
|
||||
|
||||
TEST_F(LAMMPS_gather_scatter, gather_dihedrals)
|
||||
{
|
||||
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
|
||||
f_lammps_setup_gather_topology();
|
||||
#ifdef LAMMPS_BIGBIG
|
||||
EXPECT_EQ(f_lammps_test_gather_dihedrals_big(), 10);
|
||||
#else
|
||||
EXPECT_EQ(f_lammps_test_gather_dihedrals_small(), 10);
|
||||
#endif
|
||||
};
|
||||
|
||||
TEST_F(LAMMPS_gather_scatter, gather_impropers)
|
||||
{
|
||||
if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
|
||||
f_lammps_setup_gather_topology();
|
||||
#ifdef LAMMPS_BIGBIG
|
||||
EXPECT_EQ(f_lammps_test_gather_impropers_big(), 2);
|
||||
#else
|
||||
EXPECT_EQ(f_lammps_test_gather_impropers_small(), 2);
|
||||
#endif
|
||||
};
|
||||
|
||||
TEST_F(LAMMPS_gather_scatter, gather_compute)
|
||||
{
|
||||
#ifdef LAMMPS_BIGBIG
|
||||
@ -237,9 +276,8 @@ TEST_F(LAMMPS_gather_scatter, gather_compute)
|
||||
f_lammps_setup_gather_scatter();
|
||||
lammps_command(lmp, "run 0");
|
||||
int natoms = lmp->atom->natoms;
|
||||
int *tag = lmp->atom->tag;
|
||||
double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
|
||||
LMP_TYPE_VECTOR);
|
||||
int *tag = lmp->atom->tag;
|
||||
double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
|
||||
for (int i = 0; i < natoms; i++)
|
||||
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
|
||||
#endif
|
||||
@ -253,9 +291,8 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_concat)
|
||||
f_lammps_setup_gather_scatter();
|
||||
lammps_command(lmp, "run 0");
|
||||
int natoms = lmp->atom->natoms;
|
||||
int *tag = lmp->atom->tag;
|
||||
double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
|
||||
LMP_TYPE_VECTOR);
|
||||
int *tag = lmp->atom->tag;
|
||||
double *pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
|
||||
for (int i = 0; i < natoms; i++)
|
||||
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
|
||||
#endif
|
||||
@ -268,16 +305,15 @@ TEST_F(LAMMPS_gather_scatter, gather_compute_subset)
|
||||
#else
|
||||
f_lammps_setup_gather_scatter();
|
||||
lammps_command(lmp, "run 0");
|
||||
int ids[2] = {3, 1};
|
||||
int *tag = lmp->atom->tag;
|
||||
double pe[2] = {0.0, 0.0};
|
||||
int nlocal = lammps_extract_setting(lmp, "nlocal");
|
||||
double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
|
||||
LMP_TYPE_VECTOR);
|
||||
int ids[2] = {3, 1};
|
||||
int *tag = lmp->atom->tag;
|
||||
double pe[2] = {0.0, 0.0};
|
||||
int nlocal = lammps_extract_setting(lmp, "nlocal");
|
||||
double *pa_pe = (double *)lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM, LMP_TYPE_VECTOR);
|
||||
|
||||
for (int i = 0; i < nlocal; i++) {
|
||||
if(tag[i] == ids[0]) pe[0] = pa_pe[i];
|
||||
if(tag[i] == ids[1]) pe[1] = pa_pe[i];
|
||||
if (tag[i] == ids[0]) pe[0] = pa_pe[i];
|
||||
if (tag[i] == ids[1]) pe[1] = pa_pe[i];
|
||||
}
|
||||
|
||||
double ftn_pe[2];
|
||||
@ -299,7 +335,7 @@ TEST_F(LAMMPS_gather_scatter, scatter_compute)
|
||||
lammps_gather(lmp, "c_pe", 1, 1, pe);
|
||||
double *old_pe = new double[natoms];
|
||||
for (int i = 0; i < natoms; i++)
|
||||
old_pe[i] = pe[i];
|
||||
old_pe[i] = pe[i];
|
||||
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
|
||||
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
|
||||
EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
|
||||
@ -325,7 +361,7 @@ TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
|
||||
lammps_gather(lmp, "c_pe", 1, 1, pe);
|
||||
double *old_pe = new double[natoms];
|
||||
for (int i = 0; i < natoms; i++)
|
||||
old_pe[i] = pe[i];
|
||||
old_pe[i] = pe[i];
|
||||
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
|
||||
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
|
||||
EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
|
||||
|
||||
Reference in New Issue
Block a user