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add comparisons for pressure (atm vs. bar)

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This commit is contained in:
Axel Kohlmeyer
2020-06-23 00:10:46 -04:00
parent bfef46539f
commit 1e8ea3af82
3 changed files with 32 additions and 7 deletions
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2
src/thermo.cpp
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@ -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

2
src/thermo.h
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@ -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;

35
unittest/formats/test_pair_unit_convert.cpp
View File

@ -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));