add comparisons for pressure (atm vs. bar) (1e8ea3af) · Commits · 郑智淋 / lammps

src/thermo.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -1070,7 +1070,7 @@ int Thermo::add_variable(const char *id)
		customize a new keyword by adding to if statement
		------------------------------------------------------------------------- */

		int Thermo::evaluate_keyword(char word, double answer)
		int Thermo::evaluate_keyword(const char word, double answer)
		{
		// turn off normflag if natoms = 0 to avoid divide by 0
		// normflag must be set for lo-level thermo routines that may be invoked

src/thermo.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -39,7 +39,7 @@ class Thermo : protected Pointers {
		void modify_params(int, char **);
		void header();
		void compute(int);
		int evaluate_keyword(char , double );
		int evaluate_keyword(const char , double );

		private:
		char *line;

unittest/formats/test_pair_unit_convert.cpp

+30 −5

Original line number	Diff line number	Diff line
		@@ -16,7 +16,9 @@
		#include "info.h"
		#include "input.h"
		#include "lammps.h"
		#include "output.h"
		#include "pair.h"
		#include "thermo.h"
		#include "utils.h"
		#include "gmock/gmock.h"
		#include "gtest/gtest.h"
		@@ -33,7 +35,10 @@ using ::testing::Eq;

		// eV to kcal/mol conversion constant (CODATA 2018)
		const double ev_convert = utils::get_conversion_factor(utils::ENERGY, utils::METAL2REAL);
		const double rel_error = 1.0e-13;
		// 1atm in bar
		const double p_convert = 1.01325;
		// relative error for comparing numbers
		const double rel_error = 1.0e-7;

		class PairUnitConvertTest : public ::testing::Test {
		protected:
		@@ -91,7 +96,9 @@ TEST_F(PairUnitConvertTest, zero)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		// copy energy and force from first step
		// copy pressure, energy, and force from first step
		double pold;
		lmp->output->thermo->evaluate_keyword("press", &pold);
		double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		double **f = lmp->atom->f;
		for (int i = 0; i < 4; ++i)
		@@ -107,6 +114,9 @@ TEST_F(PairUnitConvertTest, zero)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		double pnew;
		lmp->output->thermo->evaluate_keyword("press", &pnew);
		EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
		double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));

		@@ -129,7 +139,9 @@ TEST_F(PairUnitConvertTest, lj_cut)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		// copy energy and force from first step
		// copy pressure, energy, and force from first step
		double pold;
		lmp->output->thermo->evaluate_keyword("press", &pold);
		double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		double **f = lmp->atom->f;
		for (int i = 0; i < 4; ++i)
		@@ -145,6 +157,9 @@ TEST_F(PairUnitConvertTest, lj_cut)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		double pnew;
		lmp->output->thermo->evaluate_keyword("press", &pnew);
		EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
		double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));

		@@ -167,7 +182,9 @@ TEST_F(PairUnitConvertTest, tersoff)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		// copy energy and force from first step
		// copy pressure, energy, and force from first step
		double pold;
		lmp->output->thermo->evaluate_keyword("press", &pold);
		double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		double **f = lmp->atom->f;
		for (int i = 0; i < 4; ++i)
		@@ -183,6 +200,9 @@ TEST_F(PairUnitConvertTest, tersoff)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		double pnew;
		lmp->output->thermo->evaluate_keyword("press", &pnew);
		EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
		double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));

		@@ -205,7 +225,9 @@ TEST_F(PairUnitConvertTest, sw)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		// copy energy and force from first step
		// copy pressure, energy, and force from first step
		double pold;
		lmp->output->thermo->evaluate_keyword("press", &pold);
		double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		double **f = lmp->atom->f;
		for (int i = 0; i < 4; ++i)
		@@ -221,6 +243,9 @@ TEST_F(PairUnitConvertTest, sw)
		lmp->input->one("run 0 post no");
		if (!verbose) ::testing::internal::GetCapturedStdout();

		double pnew;
		lmp->output->thermo->evaluate_keyword("press", &pnew);
		EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
		double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
		EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));

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