ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Add test utility method EXPECT_STRESS()

Browse Source
This commit is contained in:
Richard Berger
2021-11-22 15:24:31 -05:00
parent bb127603ff
commit 3d650a6bf7
8 changed files with 96 additions and 715 deletions
Download Patch File Download Diff File Expand all files Collapse all files

123
unittest/force-styles/test_fix_timestep.cpp
View File

@ -37,6 +37,7 @@
#include "universe.h"
#include "utils.h"
#include "variable.h"
#include "platform.h"
#include <cctype>
#include <cstdio>
@ -311,15 +312,7 @@ TEST(FixTimestep, plain)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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 normal run, verlet: " << stats << std::endl;
EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, epsilon);
}
stats.reset();
@ -386,15 +379,7 @@ TEST(FixTimestep, plain)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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 restart, verlet: " << stats << std::endl;
EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, epsilon);
}
stats.reset();
@ -450,15 +435,7 @@ TEST(FixTimestep, plain)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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 rmass, verlet: " << stats << std::endl;
EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, epsilon);
}
stats.reset();
@ -528,16 +505,7 @@ TEST(FixTimestep, plain)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats)
std::cerr << "run_stress normal run, respa: " << stats << std::endl;
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
}
stats.reset();
@ -592,15 +560,7 @@ TEST(FixTimestep, plain)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
}
stats.reset();
@ -656,15 +616,7 @@ TEST(FixTimestep, plain)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
}
stats.reset();
@ -763,15 +715,7 @@ TEST(FixTimestep, omp)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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 normal run, verlet: " << stats << std::endl;
EXPECT_STRESS("run_stress (normal run, verlet)", fix->virial, test_config.run_stress, epsilon);
}
stats.reset();
@ -838,15 +782,7 @@ TEST(FixTimestep, omp)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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 restart, verlet: " << stats << std::endl;
EXPECT_STRESS("run_stress (restart, verlet)", fix->virial, test_config.run_stress, epsilon);
}
stats.reset();
@ -902,15 +838,7 @@ TEST(FixTimestep, omp)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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 rmass, verlet: " << stats << std::endl;
EXPECT_STRESS("run_stress (rmass, verlet)", fix->virial, test_config.run_stress, epsilon);
}
stats.reset();
@ -980,16 +908,7 @@ TEST(FixTimestep, omp)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats)
std::cerr << "run_stress normal run, respa: " << stats << std::endl;
EXPECT_STRESS("run_stress (normal run, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
}
stats.reset();
@ -1044,15 +963,7 @@ TEST(FixTimestep, omp)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
EXPECT_STRESS("run_stress (restart, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
}
stats.reset();
@ -1108,15 +1019,7 @@ TEST(FixTimestep, omp)
} else {
Fix *fix = lmp->modify->fix[ifix];
if (fix->thermo_virial) {
stats.reset();
auto stress = fix->virial;
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
EXPECT_STRESS("run_stress (rmass, respa)", fix->virial, test_config.run_stress, 1000 * epsilon);
}
stats.reset();