Add Tersoff potential file read test (507064d4) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_tersoff.h

+2 −1

Original line number	Diff line number	Diff line
		@@ -34,7 +34,6 @@ class PairTersoff : public Pair {
		virtual void init_style();
		double init_one(int, int);

		protected:
		struct Param {
		double lam1,lam2,lam3;
		double c,d,h;
		@@ -50,8 +49,10 @@ class PairTersoff : public Pair {
		double c5,ca1,ca4; // added for TersoffMOD
		double powern_del;
		double c0; // added for TersoffMODC
		static const int NPARAMS_PER_LINE = 17;
		};

		protected:
		Param *params; // parameter set for an I-J-K interaction
		char **elements; // names of unique elements
		int ***elem2param; // mapping from element triplets to parameters

+8 −0

Original line number	Diff line number	Diff line
		@@ -6,6 +6,7 @@
		#include "MANYBODY/pair_sw.h"
		#include "MANYBODY/pair_comb.h"
		#include "MANYBODY/pair_comb3.h"
		#include "MANYBODY/pair_tersoff.h"

		#include <mpi.h>

		@@ -14,6 +15,7 @@ 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;
		const int LAMMPS_NS::PairTersoff::Param::NPARAMS_PER_LINE;

		class PotenialFileReaderTest : public ::testing::Test {
		protected:
		@@ -49,6 +51,12 @@ TEST_F(PotenialFileReaderTest, Comb3) {
		ASSERT_EQ(utils::count_words(line), PairComb3::Param::NPARAMS_PER_LINE);
		}

		TEST_F(PotenialFileReaderTest, Tersoff) {
		PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
		auto line = reader.next_line(PairTersoff::Param::NPARAMS_PER_LINE);
		ASSERT_EQ(utils::count_words(line), PairTersoff::Param::NPARAMS_PER_LINE);
		}

		int main(int argc, char **argv)
		{
		MPI_Init(&argc, &argv);