apply clang-format settings to the c++ sources in the unittest tree (3db944de) · Commits · 郑智淋 / lammps

unittest/force-styles/angle_style.cpp

+200 −234

Original line number	Diff line number	Diff line
		@@ -13,32 +13,32 @@

		// unit tests for angle styles intended for molecular systems

		#include "yaml_reader.h"
		#include "yaml_writer.h"
		#include "error_stats.h"
		#include "test_config.h"
		#include "test_config_reader.h"
		#include "test_main.h"
		#include "yaml_reader.h"
		#include "yaml_writer.h"

		#include "gtest/gtest.h"
		#include "gmock/gmock.h"
		#include "gtest/gtest.h"

		#include "lammps.h"
		#include "angle.h"
		#include "atom.h"
		#include "modify.h"
		#include "compute.h"
		#include "force.h"
		#include "angle.h"
		#include "info.h"
		#include "input.h"
		#include "lammps.h"
		#include "modify.h"
		#include "universe.h"

		#include <mpi.h>
		#include <cctype>
		#include <cstdio>
		#include <cstring>
		#include <cstdlib>
		#include <cctype>
		#include <cstring>
		#include <ctime>
		#include <mpi.h>

		#include <iostream>
		#include <map>
		@@ -46,12 +46,13 @@
		#include <utility>
		#include <vector>

		using ::testing::StartsWith;
		using ::testing::HasSubstr;
		using ::testing::StartsWith;

		using namespace LAMMPS_NS;

		static void delete_file(const std::string & filename) {
		static void delete_file(const std::string &filename)
		{
		remove(filename.c_str());
		};

		@@ -63,9 +64,7 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
		delete lmp;
		}

		LAMMPS init_lammps(int argc, char *argv,
		const TestConfig &cfg,
		const bool newton=true)
		LAMMPS init_lammps(int argc, char *argv, const TestConfig &cfg, const bool newton = true)
		{
		LAMMPS *lmp;

		@@ -164,8 +163,7 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
		command("angle_style " + cfg.angle_style);
		}

		if ((cfg.angle_style.substr(0,6) == "hybrid")
		\|\| !lmp->force->angle->writedata) {
		if ((cfg.angle_style.substr(0, 6) == "hybrid") \|\| !lmp->force->angle->writedata) {
		for (auto &angle_coeff : cfg.angle_coeff) {
		command("angle_coeff " + angle_coeff);
		}
		@@ -226,8 +224,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		std::cerr << "One or more prerequisite styles are not available "
		"in this LAMMPS configuration:\n";
		for (auto &prerequisite : config.prerequisites) {
		std::cerr << prerequisite.first << "_style "
		<< prerequisite.second << "\n";
		std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
		}
		return;
		}
		@@ -309,8 +306,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)

		// init_stress
		double *stress = lmp->force->angle->virial;
		snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
		stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
		snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
		stress[1], stress[2], stress[3], stress[4], stress[5]);
		writer.emit_block("init_stress", buf);

		// init_forces
		@@ -318,8 +315,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		double **f = lmp->atom->f;
		tagint *tag = lmp->atom->tag;
		for (int i = 0; i < natoms; ++i) {
		snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
		(int)tag[i], f[i][0], f[i][1], f[i][2]);
		snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
		f[i][2]);
		block += buf;
		}
		writer.emit_block("init_forces", block);
		@@ -332,16 +329,16 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)

		// run_stress
		stress = lmp->force->angle->virial;
		snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
		stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
		snprintf(buf, bufsize, "% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e", stress[0],
		stress[1], stress[2], stress[3], stress[4], stress[5]);
		writer.emit_block("run_stress", buf);

		block.clear();
		f = lmp->atom->f;
		tag = lmp->atom->tag;
		for (int i = 0; i < natoms; ++i) {
		snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
		(int)tag[i], f[i][0], f[i][1], f[i][2]);
		snprintf(buf, bufsize, "% 3d % 23.16e % 23.16e % 23.16e\n", (int)tag[i], f[i][0], f[i][1],
		f[i][2]);
		block += buf;
		}
		writer.emit_block("run_forces", block);
		@@ -350,7 +347,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
		return;
		}

		TEST(AngleStyle, plain) {
		TEST(AngleStyle, plain)
		{
		const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
		char argv = (char )args;
		int argc = sizeof(args) / sizeof(char *);
		@@ -364,8 +362,7 @@ TEST(AngleStyle, plain) {
		std::cerr << "One or more prerequisite styles are not available "
		"in this LAMMPS configuration:\n";
		for (auto &prerequisite : test_config.prerequisites) {
		std::cerr << prerequisite.first << "_style "
		<< prerequisite.second << "\n";
		std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
		}
		GTEST_SKIP();
		}
		@@ -389,8 +386,7 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
		}
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		Angle *angle = lmp->force->angle;
		double *stress = angle->virial;
		@@ -401,13 +397,11 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
		if (print_stats)
		std::cerr << "init_stress stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;

		stats.reset();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
		if (print_stats)
		std::cerr << "init_energy stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		run_lammps(lmp);
		@@ -423,8 +417,7 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
		}
		if (print_stats)
		std::cerr << "run_forces stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;

		stress = angle->virial;
		stats.reset();
		@@ -434,16 +427,14 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
		if (print_stats)
		std::cerr << "run_stress stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl;

		stats.reset();
		int id = lmp->modify->find_compute("sum");
		double energy = lmp->modify->compute[id]->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
		EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
		if (print_stats)
		std::cerr << "run_energy stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		@@ -461,8 +452,7 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
		}
		if (print_stats)
		std::cerr << "init_forces stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;

		angle = lmp->force->angle;
		stress = angle->virial;
		@@ -473,13 +463,11 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
		if (print_stats)
		std::cerr << "init_stress stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;

		stats.reset();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
		if (print_stats)
		std::cerr << "init_energy stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		run_lammps(lmp);
		@@ -493,8 +481,7 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
		}
		if (print_stats)
		std::cerr << "run_forces stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;

		stress = angle->virial;
		stats.reset();
		@@ -504,16 +491,14 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
		if (print_stats)
		std::cerr << "run_stress stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl;

		stats.reset();
		id = lmp->modify->find_compute("sum");
		energy = lmp->modify->compute[id]->compute_scalar();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.run_energy, epsilon);
		EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
		if (print_stats)
		std::cerr << "run_energy stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
		}

		if (!verbose) ::testing::internal::CaptureStdout();
		@@ -529,8 +514,7 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
		}
		if (print_stats)
		std::cerr << "restart_forces stats:" << stats << std::endl;
		if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;

		angle = lmp->force->angle;
		stress = angle->virial;
		@@ -541,13 +525,11 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
		if (print_stats)
		std::cerr << "restart_stress stats:" << stats << std::endl;
		if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;

		stats.reset();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
		if (print_stats)
		std::cerr << "restart_energy stats:" << stats << std::endl;
		if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		data_lammps(lmp, test_config);
		@@ -562,8 +544,7 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
		}
		if (print_stats)
		std::cerr << "data_forces stats:" << stats << std::endl;
		if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;

		angle = lmp->force->angle;
		stress = angle->virial;
		@@ -574,23 +555,22 @@ TEST(AngleStyle, plain) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
		if (print_stats)
		std::cerr << "data_stress stats:" << stats << std::endl;
		if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;

		stats.reset();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
		if (print_stats)
		std::cerr << "data_energy stats:" << stats << std::endl;
		if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		if (!verbose) ::testing::internal::GetCapturedStdout();
		};

		TEST(AngleStyle, omp) {
		TEST(AngleStyle, omp)
		{
		if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
		const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen",
		"-nocite", "-pk", "omp", "4", "-sf", "omp"};
		const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
		"-pk", "omp", "4", "-sf", "omp"};
		char argv = (char )args;
		int argc = sizeof(args) / sizeof(char *);

		@@ -603,8 +583,7 @@ TEST(AngleStyle, omp) {
		std::cerr << "One or more prerequisite styles with /omp suffix\n"
		"are not available in this LAMMPS configuration:\n";
		for (auto &prerequisite : test_config.prerequisites) {
		std::cerr << prerequisite.first << "_style "
		<< prerequisite.second << "\n";
		std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
		}
		GTEST_SKIP();
		}
		@@ -628,8 +607,7 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
		}
		if (print_stats)
		std::cerr << "init_forces stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;

		Angle *angle = lmp->force->angle;
		double *stress = angle->virial;
		@@ -641,13 +619,11 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
		if (print_stats)
		std::cerr << "init_stress stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;

		stats.reset();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
		if (print_stats)
		std::cerr << "init_energy stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		run_lammps(lmp);
		@@ -663,8 +639,7 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
		}
		if (print_stats)
		std::cerr << "run_forces stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "run_forces stats, newton on: " << stats << std::endl;

		stress = angle->virial;
		stats.reset();
		@@ -674,8 +649,7 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
		if (print_stats)
		std::cerr << "run_stress stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "run_stress stats, newton on: " << stats << std::endl;

		stats.reset();
		int id = lmp->modify->find_compute("sum");
		@@ -685,8 +659,7 @@ TEST(AngleStyle, omp) {
		// needs to be fixed in the main code somewhere. Not sure where, though.
		if (test_config.angle_style.substr(0, 6) != "hybrid")
		EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
		if (print_stats)
		std::cerr << "run_energy stats, newton on: " << stats << std::endl;
		if (print_stats) std::cerr << "run_energy stats, newton on: " << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		cleanup_lammps(lmp, test_config);
		@@ -704,8 +677,7 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
		}
		if (print_stats)
		std::cerr << "init_forces stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;

		angle = lmp->force->angle;
		stress = angle->virial;
		@@ -716,13 +688,11 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
		if (print_stats)
		std::cerr << "init_stress stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;

		stats.reset();
		EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, epsilon);
		if (print_stats)
		std::cerr << "init_energy stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;

		if (!verbose) ::testing::internal::CaptureStdout();
		run_lammps(lmp);
		@@ -735,8 +705,7 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
		}
		if (print_stats)
		std::cerr << "run_forces stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "run_forces stats, newton off:" << stats << std::endl;

		stress = angle->virial;
		stats.reset();
		@@ -746,8 +715,7 @@ TEST(AngleStyle, omp) {
		EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
		EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
		if (print_stats)
		std::cerr << "run_stress stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "run_stress stats, newton off:" << stats << std::endl;

		stats.reset();
		id = lmp->modify->find_compute("sum");
		@@ -757,8 +725,7 @@ TEST(AngleStyle, omp) {
		// needs to be fixed in the main code somewhere. Not sure where, though.
		if (test_config.angle_style.substr(0, 6) != "hybrid")
		EXPECT_FP_LE_WITH_EPS(angle->energy, energy, epsilon);
		if (print_stats)
		std::cerr << "run_energy stats, newton off:" << stats << std::endl;
		if (print_stats) std::cerr << "run_energy stats, newton off:" << stats << std::endl;
		}

		if (!verbose) ::testing::internal::CaptureStdout();
		@@ -766,7 +733,8 @@ TEST(AngleStyle, omp) {
		if (!verbose) ::testing::internal::GetCapturedStdout();
		};

		TEST(AngleStyle, single) {
		TEST(AngleStyle, single)
		{
		const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
		char argv = (char )args;
		int argc = sizeof(args) / sizeof(char *);
		@@ -780,8 +748,7 @@ TEST(AngleStyle, single) {
		std::cerr << "One or more prerequisite styles are not available "
		"in this LAMMPS configuration:\n";
		for (auto &prerequisite : test_config.prerequisites) {
		std::cerr << prerequisite.first << "_style "
		<< prerequisite.second << "\n";
		std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
		}
		GTEST_SKIP();
		}
		@@ -904,8 +871,7 @@ TEST(AngleStyle, single) {
		EXPECT_FP_LE_WITH_EPS(eangle[1], esingle[1], epsilon);
		EXPECT_FP_LE_WITH_EPS(eangle[2], esingle[2], epsilon);
		EXPECT_FP_LE_WITH_EPS(eangle[3], esingle[3], epsilon);
		if (print_stats)
		std::cerr << "single_energy stats:" << stats << std::endl;
		if (print_stats) std::cerr << "single_energy stats:" << stats << std::endl;

		int i = 0;
		for (auto &dist : test_config.equilibrium)

unittest/force-styles/bond_style.cpp

+270 −305

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unittest/force-styles/error_stats.cpp

+14 −13

Original line number	Diff line number	Diff line
		@@ -12,17 +12,19 @@
		------------------------------------------------------------------------- */

		#include "error_stats.h"
		#include <cmath>
		#include <iostream>
		#include <string>
		#include <cmath>

		void ErrorStats::reset() {
		void ErrorStats::reset()
		{
		num = 0;
		maxidx = -1;
		sum = sumsq = maxerr = 0.0;
		}

		void ErrorStats::add(const double &val) {
		void ErrorStats::add(const double &val)
		{
		++num;
		if (val > maxerr) {
		maxidx = num;
		@@ -32,11 +34,13 @@ void ErrorStats::add(const double &val) {
		sumsq += val * val;
		}

		double ErrorStats::avg() const {
		double ErrorStats::avg() const
		{
		return (num > 0) ? sum / num : 0.0;
		}

		double ErrorStats::dev() const {
		double ErrorStats::dev() const
		{
		return (num > 0) ? sqrt(sumsq / num - sum / num * sum / num) : 0.0;
		}

		@@ -46,9 +50,7 @@ std::ostream &operator<<(std::ostream &out, const ErrorStats &stats)
		const std::streamsize width = out.width(10);
		const std::streamsize prec = out.precision(3);

		out << std::scientific
		<< "Average: " << stats.avg()
		<< " StdDev: " << stats.dev()
		out << std::scientific << "Average: " << stats.avg() << " StdDev: " << stats.dev()
		<< " MaxErr: " << stats.max();

		out.precision(prec);
		@@ -57,4 +59,3 @@ std::ostream &operator<<(std::ostream &out, const ErrorStats &stats)

		return out << " @ item: " << stats.idx();
		}

unittest/force-styles/error_stats.h

+3 −5

Original line number	Diff line number	Diff line
		@@ -20,9 +20,7 @@ class ErrorStats {
		public:
		friend std::ostream &operator<<(std::ostream &out, const ErrorStats &stats);

		ErrorStats() {
		reset();
		}
		ErrorStats() { reset(); }
		virtual ~ErrorStats() {}

		void reset();

unittest/force-styles/pair_style.cpp

+344 −397

File changed.

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