Add unit tests for PotentialFileReader (6d339c8b) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_comb.h

+1 −1

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		@@ -38,7 +38,6 @@ class PairComb : public Pair {
		virtual double yasu_char(double *, int &);
		double enegtot;

		protected:
		struct Param {
		double lam11,lam12,lam21,lam22;
		double c,d,h;
		@@ -60,6 +59,7 @@ class PairComb : public Pair {
		static const int NPARAMS_PER_LINE = 49;
		};

		protected:
		double cutmax; // max cutoff for all elements
		int nelements; // # of unique elements
		char **elements; // names of unique elements

src/MANYBODY/pair_comb3.h

+3 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,6 @@ class PairComb3 : public Pair {
		double enegtot;

		// general potential parameters
		protected:
		struct Param {
		int ielement,jelement,kelement,powermint;
		int ielementgp,jelementgp,kelementgp; //element group
		@@ -56,8 +55,11 @@ class PairComb3 : public Pair {
		double veps, vsig, pcna, pcnb, pcnc, pcnd, polz, curl, pcross;
		double paaa, pbbb;
		double curlcut1, curlcut2, curl0;
		static const int NPARAMS_PER_LINE = 74;
		};

		protected:

		// general setups
		int nelements; // # of unique elements
		int ***elem2param; // mapping from element triplets to parameters

unittest/CMakeLists.txt

+2 −0

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		@@ -3,3 +3,5 @@ include(GTest)
		add_subdirectory(force-styles)

		add_subdirectory(utils)

		add_subdirectory(formats)

unittest/formats/CMakeLists.txt

0 → 100644

+4 −0

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		add_executable(test_potential_file_reader test_potential_file_reader.cpp)
		target_link_libraries(test_potential_file_reader PRIVATE lammps GTest::GMock GTest::GTest)
		add_test(NAME PotentialFileReader COMMAND test_potential_file_reader WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
		set_tests_properties(PotentialFileReader PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")

unittest/formats/test_potential_file_reader.cpp

0 → 100644

+57 −0

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		#include "gmock/gmock.h"
		#include "gtest/gtest.h"
		#include "potential_file_reader.h"
		#include "lammps.h"
		#include "utils.h"
		#include "MANYBODY/pair_sw.h"
		#include "MANYBODY/pair_comb.h"
		#include "MANYBODY/pair_comb3.h"

		#include <mpi.h>

		using namespace LAMMPS_NS;

		const int LAMMPS_NS::PairSW::Param::NPARAMS_PER_LINE;
		const int LAMMPS_NS::PairComb::Param::NPARAMS_PER_LINE;
		const int LAMMPS_NS::PairComb3::Param::NPARAMS_PER_LINE;

		class PotenialFileReaderTest : public ::testing::Test {
		protected:
		LAMMPS * lmp;

		void SetUp() override {
		const char *args[] = {"PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite" };
		char argv = (char )args;
		int argc = sizeof(args)/sizeof(char *);
		lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
		}

		void TearDown() override {
		delete lmp;
		}
		};

		TEST_F(PotenialFileReaderTest, Si) {
		PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
		auto line = reader.next_line(PairSW::Param::NPARAMS_PER_LINE);
		ASSERT_EQ(utils::count_words(line), PairSW::Param::NPARAMS_PER_LINE);
		}

		TEST_F(PotenialFileReaderTest, Comb) {
		PotentialFileReader reader(lmp, "ffield.comb", "COMB");
		auto line = reader.next_line(PairComb::Param::NPARAMS_PER_LINE);
		ASSERT_EQ(utils::count_words(line), PairComb::Param::NPARAMS_PER_LINE);
		}

		TEST_F(PotenialFileReaderTest, Comb3) {
		PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
		auto line = reader.next_line(PairComb3::Param::NPARAMS_PER_LINE);
		ASSERT_EQ(utils::count_words(line), PairComb3::Param::NPARAMS_PER_LINE);
		}

		int main(int argc, char **argv)
		{
		MPI_Init(&argc, &argv);
		::testing::InitGoogleMock(&argc, argv);
		return RUN_ALL_TESTS();
		}

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