Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
This commit is contained in:
Karl Hammond
@ -65,6 +65,10 @@ if(CMAKE_Fortran_COMPILER)
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target_link_libraries(test_fortran_extract_compute PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
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add_test(NAME FortranExtractCompute COMMAND test_fortran_extract_compute)
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add_executable(test_fortran_extract_fix wrap_extract_fix.cpp test_fortran_extract_fix.f90)
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target_link_libraries(test_fortran_extract_fix PRIVATE flammps lammps MPI::MPI_Fortran GTest::GTestMain)
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add_test(NAME FortranExtractFix COMMAND test_fortran_extract_fix)
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else()
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message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran compiler")
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endif()
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118
unittest/fortran/test_fortran_extract_fix.f90
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118
unittest/fortran/test_fortran_extract_fix.f90
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@ -0,0 +1,118 @@
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MODULE keepfix
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USE liblammps
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TYPE(LAMMPS) :: lmp
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CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: demo_input = &
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[ CHARACTER(LEN=40) :: &
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'region box block 0 $x 0 3 0 4', &
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'create_box 1 box', &
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'create_atoms 1 single 1.0 1.0 ${zpos}' ]
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CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: cont_input = &
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[ CHARACTER(LEN=40) :: &
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'create_atoms 1 single &', &
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' 0.2 0.1 0.1', &
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'create_atoms 1 single 0.5 0.5 0.5' ]
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CHARACTER(LEN=40), DIMENSION(3), PARAMETER :: pair_input = &
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[ CHARACTER(LEN=40) :: &
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'pair_style lj/cut 2.5', &
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'pair_coeff 1 1 1.0 1.0', &
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'mass 1 2.0' ]
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END MODULE keepfix
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FUNCTION f_lammps_with_args() BIND(C)
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USE ISO_C_BINDING, ONLY: C_ptr
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USE liblammps
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USE keepfix, ONLY: lmp
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IMPLICIT NONE
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TYPE(C_ptr) :: f_lammps_with_args
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CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
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[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
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'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
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lmp = lammps(args)
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f_lammps_with_args = lmp%handle
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END FUNCTION f_lammps_with_args
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SUBROUTINE f_lammps_close() BIND(C)
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USE ISO_C_BINDING, ONLY: c_null_ptr
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USE liblammps
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USE keepfix, ONLY: lmp
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IMPLICIT NONE
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CALL lmp%close()
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lmp%handle = C_NULL_PTR
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END SUBROUTINE f_lammps_close
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SUBROUTINE f_lammps_setup_extract_fix () BIND(C)
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp, demo_input, cont_input, pair_input
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IMPLICIT NONE
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CALL lmp%commands_list(demo_input)
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CALL lmp%commands_list(cont_input)
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CALL lmp%commands_list(pair_input)
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CALL lmp%command("fix state all store/state 0 z") ! per-atom vector
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CALL lmp%command("fix move all move linear 0 0 0") ! for per-atom array
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CALL lmp%command("fix recenter all recenter 1 1 1") ! global scalar, vector
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CALL lmp%command("variable natoms equal count(all)")
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CALL lmp%command("variable ts equal step")
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CALL lmp%command("fix vec all vector 1 v_natoms v_ts") ! global array
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CALL lmp%command("run 1") ! must be 1, otherwise move/recenter won't happen
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END SUBROUTINE f_lammps_setup_extract_fix
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FUNCTION f_lammps_extract_fix_global_scalar () BIND(C) RESULT(scalar)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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IMPLICIT NONE
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REAL(C_double) :: scalar
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scalar = lmp%extract_fix("recenter", lmp%style%global, lmp%type%scalar)
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END FUNCTION f_lammps_extract_fix_global_scalar
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FUNCTION f_lammps_extract_fix_global_vector (i) BIND(C) RESULT(element)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: element
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element = lmp%extract_fix("recenter", lmp%style%global, lmp%type%vector, i)
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END FUNCTION f_lammps_extract_fix_global_vector
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FUNCTION f_lammps_extract_fix_global_array (i,j) BIND(C) RESULT(element)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: element
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element = lmp%extract_fix("vec", lmp%style%global, lmp%type%array, i, j)
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END FUNCTION f_lammps_extract_fix_global_array
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FUNCTION f_lammps_extract_fix_peratom_vector (i) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i
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REAL(C_double) :: f_lammps_extract_fix_peratom_vector
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REAL(C_double), DIMENSION(:), POINTER :: vector
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vector = lmp%extract_fix("state", lmp%style%atom, lmp%type%vector, -1, -1)
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f_lammps_extract_fix_peratom_vector = vector(i)
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END FUNCTION f_lammps_extract_fix_peratom_vector
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FUNCTION f_lammps_extract_fix_peratom_array (i,j) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : C_double, C_int
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USE LIBLAMMPS
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USE keepfix, ONLY : lmp
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IMPLICIT NONE
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INTEGER(C_int), INTENT(IN), VALUE :: i, j
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REAL(C_double) :: f_lammps_extract_fix_peratom_array
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REAL(C_double), DIMENSION(:,:), POINTER :: array
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array = lmp%extract_fix("move", lmp%style%atom, lmp%type%array, -1, -1)
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f_lammps_extract_fix_peratom_array = array(i,j)
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END FUNCTION f_lammps_extract_fix_peratom_array
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107
unittest/fortran/wrap_extract_fix.cpp
Normal file
107
unittest/fortran/wrap_extract_fix.cpp
Normal file
@ -0,0 +1,107 @@
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// unit tests for extracting compute data from a LAMMPS instance through the
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// Fortran wrapper
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#include <cstdio>
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#include "lammps.h"
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#include "library.h"
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#include <mpi.h>
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#include <string>
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#include <cstdlib>
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#include <cstdint>
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#include "gtest/gtest.h"
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// prototypes for Fortran reverse wrapper functions
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extern "C" {
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void *f_lammps_with_args();
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void f_lammps_close();
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void f_lammps_setup_extract_fix();
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double f_lammps_extract_fix_global_scalar();
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double f_lammps_extract_fix_global_vector(int);
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double f_lammps_extract_fix_global_array(int,int);
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double f_lammps_extract_fix_peratom_vector(int);
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double f_lammps_extract_fix_peratom_array(int,int);
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double f_lammps_extract_fix_local_vector(int);
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double f_lammps_extract_fix_local_array(int,int);
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}
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class LAMMPS_extract_fix : public ::testing::Test {
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protected:
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LAMMPS_NS::LAMMPS *lmp;
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LAMMPS_extract_fix() = default;
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~LAMMPS_extract_fix() override = default;
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void SetUp() override
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{
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::testing::internal::CaptureStdout();
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lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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f_lammps_close();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
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lmp = nullptr;
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}
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};
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TEST_F(LAMMPS_extract_fix, global_scalar)
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{
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f_lammps_setup_extract_fix();
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double *scalar = (double*) lammps_extract_fix(lmp, "recenter",
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LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR, -1, -1);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_scalar(), *scalar);
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lammps_free(scalar);
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};
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TEST_F(LAMMPS_extract_fix, global_vector)
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{
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f_lammps_setup_extract_fix();
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double *x = (double*) lammps_extract_fix(lmp, "recenter",
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LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, -1);
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double *y = (double*) lammps_extract_fix(lmp, "recenter",
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LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, -1);
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double *z = (double*) lammps_extract_fix(lmp, "recenter",
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LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, -1);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(1), *x);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(2), *y);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_vector(3), *z);
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lammps_free(x);
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lammps_free(y);
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lammps_free(z);
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};
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TEST_F(LAMMPS_extract_fix, global_array)
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{
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f_lammps_setup_extract_fix();
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double natoms = lammps_get_natoms(lmp);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(1,1), natoms);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(1,2), natoms);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(2,1), 0.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_global_array(2,2), 1.0);
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};
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TEST_F(LAMMPS_extract_fix, peratom_vector)
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{
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f_lammps_setup_extract_fix();
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(1), 1.5);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_vector(3), 0.5);
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};
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TEST_F(LAMMPS_extract_fix, peratom_array)
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{
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f_lammps_setup_extract_fix();
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1,1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2,1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3,1), 1.5);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1,2), 0.2);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2,2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3,2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(1,3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(2,3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_extract_fix_peratom_array(3,3), 0.5);
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};
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