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complete tester module for atom style body/nparticle

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This commit is contained in:
Axel Kohlmeyer
2020-07-14 18:25:04 -04:00
parent a7a63ee3fb
commit ad818717cc
1 changed files with 483 additions and 426 deletions
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909
unittest/formats/test_atom_styles.cpp
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@ -81,6 +81,7 @@ protected:
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
remove("test_atom_styles.data");
remove("input_atom_styles.data");
remove("test_atom_styles.restart");
}
};
@ -2451,70 +2452,70 @@ TEST_F(AtomStyleTest, tri)
ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363);
ASSERT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541);
ASSERT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481);
ASSERT_DOUBLE_EQ(bonus[1].inertia[0], 13.982119044342252);
ASSERT_DOUBLE_EQ(bonus[1].inertia[1], 0.10811427523057447);
ASSERT_DOUBLE_EQ(bonus[1].inertia[2], 13.945895752275419);
ASSERT_DOUBLE_EQ(bonus[2].inertia[0], 0.23541253382609079);
ASSERT_DOUBLE_EQ(bonus[2].inertia[1], 18.948744087979005);
ASSERT_DOUBLE_EQ(bonus[2].inertia[2], 19.15175691481879);
ASSERT_DOUBLE_EQ(bonus[3].inertia[0], 19.018309360029388);
ASSERT_DOUBLE_EQ(bonus[3].inertia[1], 0.36886008861549813);
ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 18.948744087979012);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 0.92373678792937974);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0067268233964605153);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.016239988275423625);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], -0.38262430562330857);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.92420701665838023);
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.023090752704586423);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0095209086022933816);
ASSERT_DOUBLE_EQ(bonus[1].quat[3], -0.38107421822833848);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.90191325590647364);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.20096813128512517);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.10027584751231088);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.36892959143125964);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.8851587738551242);
ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.093233030525564045);
ASSERT_DOUBLE_EQ(bonus[3].quat[2], -0.26735735980719261);
ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.36921753647848277);
ASSERT_DOUBLE_EQ(bonus[0].c1[0], -0.14933690186163631);
ASSERT_DOUBLE_EQ(bonus[0].c1[1], -0.55767753582520529);
ASSERT_DOUBLE_EQ(bonus[0].c1[2], -0.0052525338293288905);
ASSERT_DOUBLE_EQ(bonus[1].c1[0], 0.18561232929671426);
ASSERT_DOUBLE_EQ(bonus[1].c1[1], -0.18681344121910506);
ASSERT_DOUBLE_EQ(bonus[1].c1[2], 0.51379191773154387);
ASSERT_DOUBLE_EQ(bonus[2].c1[0], -0.78775285695558617);
ASSERT_DOUBLE_EQ(bonus[2].c1[1], -0.28372571379613187);
ASSERT_DOUBLE_EQ(bonus[2].c1[2], -0.22123552085772166);
ASSERT_DOUBLE_EQ(bonus[3].c1[0], -0.69845793336676587);
ASSERT_DOUBLE_EQ(bonus[3].c1[1], -0.47901475403318056);
ASSERT_DOUBLE_EQ(bonus[3].c1[2], 0.18083523090249506);
ASSERT_DOUBLE_EQ(bonus[0].c2[0], 0.55733290519255385);
ASSERT_DOUBLE_EQ(bonus[0].c2[1], 0.14942924536134222);
ASSERT_DOUBLE_EQ(bonus[0].c2[2], 0.019602723119529659);
ASSERT_DOUBLE_EQ(bonus[1].c2[0], 0.2208094914375279);
ASSERT_DOUBLE_EQ(bonus[1].c2[1], -0.22223836695322471);
ASSERT_DOUBLE_EQ(bonus[1].c2[2], -0.48496042114630089);
ASSERT_DOUBLE_EQ(bonus[2].c2[0], 0.6304379562181005);
ASSERT_DOUBLE_EQ(bonus[2].c2[1], -0.56674478453558153);
ASSERT_DOUBLE_EQ(bonus[2].c2[2], 0.17705460333259249);
ASSERT_DOUBLE_EQ(bonus[3].c2[0], 0.22007613459534958);
ASSERT_DOUBLE_EQ(bonus[3].c2[1], 0.15093208974463554);
ASSERT_DOUBLE_EQ(bonus[3].c2[2], -0.8238847002262436);
ASSERT_DOUBLE_EQ(bonus[0].c3[0], -0.40799600333091751);
ASSERT_DOUBLE_EQ(bonus[0].c3[1], 0.40824829046386302);
ASSERT_DOUBLE_EQ(bonus[0].c3[2], -0.014350189290200811);
ASSERT_DOUBLE_EQ(bonus[1].c3[0], -0.40642182073424188);
ASSERT_DOUBLE_EQ(bonus[1].c3[1], 0.40905180817232945);
ASSERT_DOUBLE_EQ(bonus[1].c3[2], -0.028831496585242929);
ASSERT_DOUBLE_EQ(bonus[2].c3[0], 0.15731490073748589);
ASSERT_DOUBLE_EQ(bonus[2].c3[1], 0.85047049833171351);
ASSERT_DOUBLE_EQ(bonus[2].c3[2], 0.044180917525129149);
ASSERT_DOUBLE_EQ(bonus[3].c3[0], 0.47838179877141634);
ASSERT_DOUBLE_EQ(bonus[3].c3[1], 0.32808266428854471);
ASSERT_DOUBLE_EQ(bonus[3].c3[2], 0.64304946932374851);
ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[2], 14.017974903242481, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[0], 13.982119044342252, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[1], 0.10811427523057447, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[2], 13.945895752275419, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[0], 0.23541253382609079, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[1], 18.948744087979005, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[2], 19.15175691481879, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[0], 19.018309360029388, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[1], 0.36886008861549813, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[2], 18.948744087979012, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[0], 0.92373678792937974, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0067268233964605153, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.016239988275423625, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], -0.38262430562330857, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], 0.92420701665838023, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.023090752704586423, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], 0.0095209086022933816, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], -0.38107421822833848, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 0.90191325590647364, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.20096813128512517, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.10027584751231088, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.36892959143125964, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], 0.8851587738551242, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], 0.093233030525564045, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], -0.26735735980719261, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], 0.36921753647848277, 1.0e-14);
ASSERT_NEAR(bonus[0].c1[0], -0.14933690186163631, 1.0e-14);
ASSERT_NEAR(bonus[0].c1[1], -0.55767753582520529, 1.0e-14);
ASSERT_NEAR(bonus[0].c1[2], -0.0052525338293288905, 1.0e-14);
ASSERT_NEAR(bonus[1].c1[0], 0.18561232929671426, 1.0e-14);
ASSERT_NEAR(bonus[1].c1[1], -0.18681344121910506, 1.0e-14);
ASSERT_NEAR(bonus[1].c1[2], 0.51379191773154387, 1.0e-14);
ASSERT_NEAR(bonus[2].c1[0], -0.78775285695558617, 1.0e-14);
ASSERT_NEAR(bonus[2].c1[1], -0.28372571379613187, 1.0e-14);
ASSERT_NEAR(bonus[2].c1[2], -0.22123552085772166, 1.0e-14);
ASSERT_NEAR(bonus[3].c1[0], -0.69845793336676587, 1.0e-14);
ASSERT_NEAR(bonus[3].c1[1], -0.47901475403318056, 1.0e-14);
ASSERT_NEAR(bonus[3].c1[2], 0.18083523090249506, 1.0e-14);
ASSERT_NEAR(bonus[0].c2[0], 0.55733290519255385, 1.0e-14);
ASSERT_NEAR(bonus[0].c2[1], 0.14942924536134222, 1.0e-14);
ASSERT_NEAR(bonus[0].c2[2], 0.019602723119529659, 1.0e-14);
ASSERT_NEAR(bonus[1].c2[0], 0.2208094914375279, 1.0e-14);
ASSERT_NEAR(bonus[1].c2[1], -0.22223836695322471, 1.0e-14);
ASSERT_NEAR(bonus[1].c2[2], -0.48496042114630089, 1.0e-14);
ASSERT_NEAR(bonus[2].c2[0], 0.6304379562181005, 1.0e-14);
ASSERT_NEAR(bonus[2].c2[1], -0.56674478453558153, 1.0e-14);
ASSERT_NEAR(bonus[2].c2[2], 0.17705460333259249, 1.0e-14);
ASSERT_NEAR(bonus[3].c2[0], 0.22007613459534958, 1.0e-14);
ASSERT_NEAR(bonus[3].c2[1], 0.15093208974463554, 1.0e-14);
ASSERT_NEAR(bonus[3].c2[2], -0.8238847002262436, 1.0e-14);
ASSERT_NEAR(bonus[0].c3[0], -0.40799600333091751, 1.0e-14);
ASSERT_NEAR(bonus[0].c3[1], 0.40824829046386302, 1.0e-14);
ASSERT_NEAR(bonus[0].c3[2], -0.014350189290200811, 1.0e-14);
ASSERT_NEAR(bonus[1].c3[0], -0.40642182073424188, 1.0e-14);
ASSERT_NEAR(bonus[1].c3[1], 0.40905180817232945, 1.0e-14);
ASSERT_NEAR(bonus[1].c3[2], -0.028831496585242929, 1.0e-14);
ASSERT_NEAR(bonus[2].c3[0], 0.15731490073748589, 1.0e-14);
ASSERT_NEAR(bonus[2].c3[1], 0.85047049833171351, 1.0e-14);
ASSERT_NEAR(bonus[2].c3[2], 0.044180917525129149, 1.0e-14);
ASSERT_NEAR(bonus[3].c3[0], 0.47838179877141634, 1.0e-14);
ASSERT_NEAR(bonus[3].c3[1], 0.32808266428854471, 1.0e-14);
ASSERT_NEAR(bonus[3].c3[2], 0.64304946932374851, 1.0e-14);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group two id 2:4:2");
@ -2576,70 +2577,70 @@ TEST_F(AtomStyleTest, tri)
ASSERT_DOUBLE_EQ(radius[GETIDX(11)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(12)], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363);
ASSERT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541);
ASSERT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481);
ASSERT_DOUBLE_EQ(bonus[1].inertia[0], 0.23541253382609079);
ASSERT_DOUBLE_EQ(bonus[1].inertia[1], 18.948744087979005);
ASSERT_DOUBLE_EQ(bonus[1].inertia[2], 19.15175691481879);
ASSERT_DOUBLE_EQ(bonus[2].inertia[0], 0.072258416330334363);
ASSERT_DOUBLE_EQ(bonus[2].inertia[1], 13.94589575227541);
ASSERT_DOUBLE_EQ(bonus[2].inertia[2], 14.017974903242481);
ASSERT_DOUBLE_EQ(bonus[3].inertia[0], 0.23541253382609079);
ASSERT_DOUBLE_EQ(bonus[3].inertia[1], 18.948744087979005);
ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 0.92373678792937974);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0067268233964605153);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.016239988275423625);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], -0.38262430562330857);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.90191325590647364);
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.20096813128512517);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.10027584751231088);
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.36892959143125964);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.92373678792937974);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0067268233964605153);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.016239988275423625);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], -0.38262430562330857);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.90191325590647364);
ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.20096813128512517);
ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.10027584751231088);
ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.36892959143125964);
ASSERT_DOUBLE_EQ(bonus[0].c1[0], -0.14933690186163631);
ASSERT_DOUBLE_EQ(bonus[0].c1[1], -0.55767753582520529);
ASSERT_DOUBLE_EQ(bonus[0].c1[2], -0.0052525338293288905);
ASSERT_DOUBLE_EQ(bonus[1].c1[0], -0.78775285695558617);
ASSERT_DOUBLE_EQ(bonus[1].c1[1], -0.28372571379613187);
ASSERT_DOUBLE_EQ(bonus[1].c1[2], -0.22123552085772166);
ASSERT_DOUBLE_EQ(bonus[2].c1[0], -0.14933690186163631);
ASSERT_DOUBLE_EQ(bonus[2].c1[1], -0.55767753582520529);
ASSERT_DOUBLE_EQ(bonus[2].c1[2], -0.0052525338293288905);
ASSERT_DOUBLE_EQ(bonus[3].c1[0], -0.78775285695558617);
ASSERT_DOUBLE_EQ(bonus[3].c1[1], -0.28372571379613187);
ASSERT_DOUBLE_EQ(bonus[3].c1[2], -0.22123552085772166);
ASSERT_DOUBLE_EQ(bonus[0].c2[0], 0.55733290519255385);
ASSERT_DOUBLE_EQ(bonus[0].c2[1], 0.14942924536134222);
ASSERT_DOUBLE_EQ(bonus[0].c2[2], 0.019602723119529659);
ASSERT_DOUBLE_EQ(bonus[1].c2[0], 0.6304379562181005);
ASSERT_DOUBLE_EQ(bonus[1].c2[1], -0.56674478453558153);
ASSERT_DOUBLE_EQ(bonus[1].c2[2], 0.17705460333259249);
ASSERT_DOUBLE_EQ(bonus[2].c2[0], 0.55733290519255385);
ASSERT_DOUBLE_EQ(bonus[2].c2[1], 0.14942924536134222);
ASSERT_DOUBLE_EQ(bonus[2].c2[2], 0.019602723119529659);
ASSERT_DOUBLE_EQ(bonus[3].c2[0], 0.6304379562181005);
ASSERT_DOUBLE_EQ(bonus[3].c2[1], -0.56674478453558153);
ASSERT_DOUBLE_EQ(bonus[3].c2[2], 0.17705460333259249);
ASSERT_DOUBLE_EQ(bonus[0].c3[0], -0.40799600333091751);
ASSERT_DOUBLE_EQ(bonus[0].c3[1], 0.40824829046386302);
ASSERT_DOUBLE_EQ(bonus[0].c3[2], -0.014350189290200811);
ASSERT_DOUBLE_EQ(bonus[1].c3[0], 0.15731490073748589);
ASSERT_DOUBLE_EQ(bonus[1].c3[1], 0.85047049833171351);
ASSERT_DOUBLE_EQ(bonus[1].c3[2], 0.044180917525129149);
ASSERT_DOUBLE_EQ(bonus[2].c3[0], -0.40799600333091751);
ASSERT_DOUBLE_EQ(bonus[2].c3[1], 0.40824829046386302);
ASSERT_DOUBLE_EQ(bonus[2].c3[2], -0.014350189290200811);
ASSERT_DOUBLE_EQ(bonus[3].c3[0], 0.15731490073748589);
ASSERT_DOUBLE_EQ(bonus[3].c3[1], 0.85047049833171351);
ASSERT_DOUBLE_EQ(bonus[3].c3[2], 0.044180917525129149);
ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[2], 14.017974903242481, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[0], 0.23541253382609079, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[1], 18.948744087979005, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[2], 19.15175691481879, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[0], 0.072258416330334363, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[1], 13.94589575227541, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[2], 14.017974903242481, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[0], 0.23541253382609079, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[1], 18.948744087979005, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[2], 19.15175691481879, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[0], 0.92373678792937974, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0067268233964605153, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.016239988275423625, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], -0.38262430562330857, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], 0.90191325590647364, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.20096813128512517, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], 0.10027584751231088, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.36892959143125964, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 0.92373678792937974, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.0067268233964605153, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.016239988275423625, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], -0.38262430562330857, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], 0.90191325590647364, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], 0.20096813128512517, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], 0.10027584751231088, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], 0.36892959143125964, 1.0e-14);
ASSERT_NEAR(bonus[0].c1[0], -0.14933690186163631, 1.0e-14);
ASSERT_NEAR(bonus[0].c1[1], -0.55767753582520529, 1.0e-14);
ASSERT_NEAR(bonus[0].c1[2], -0.0052525338293288905, 1.0e-14);
ASSERT_NEAR(bonus[1].c1[0], -0.78775285695558617, 1.0e-14);
ASSERT_NEAR(bonus[1].c1[1], -0.28372571379613187, 1.0e-14);
ASSERT_NEAR(bonus[1].c1[2], -0.22123552085772166, 1.0e-14);
ASSERT_NEAR(bonus[2].c1[0], -0.14933690186163631, 1.0e-14);
ASSERT_NEAR(bonus[2].c1[1], -0.55767753582520529, 1.0e-14);
ASSERT_NEAR(bonus[2].c1[2], -0.0052525338293288905, 1.0e-14);
ASSERT_NEAR(bonus[3].c1[0], -0.78775285695558617, 1.0e-14);
ASSERT_NEAR(bonus[3].c1[1], -0.28372571379613187, 1.0e-14);
ASSERT_NEAR(bonus[3].c1[2], -0.22123552085772166, 1.0e-14);
ASSERT_NEAR(bonus[0].c2[0], 0.55733290519255385, 1.0e-14);
ASSERT_NEAR(bonus[0].c2[1], 0.14942924536134222, 1.0e-14);
ASSERT_NEAR(bonus[0].c2[2], 0.019602723119529659, 1.0e-14);
ASSERT_NEAR(bonus[1].c2[0], 0.6304379562181005, 1.0e-14);
ASSERT_NEAR(bonus[1].c2[1], -0.56674478453558153, 1.0e-14);
ASSERT_NEAR(bonus[1].c2[2], 0.17705460333259249, 1.0e-14);
ASSERT_NEAR(bonus[2].c2[0], 0.55733290519255385, 1.0e-14);
ASSERT_NEAR(bonus[2].c2[1], 0.14942924536134222, 1.0e-14);
ASSERT_NEAR(bonus[2].c2[2], 0.019602723119529659, 1.0e-14);
ASSERT_NEAR(bonus[3].c2[0], 0.6304379562181005, 1.0e-14);
ASSERT_NEAR(bonus[3].c2[1], -0.56674478453558153, 1.0e-14);
ASSERT_NEAR(bonus[3].c2[2], 0.17705460333259249, 1.0e-14);
ASSERT_NEAR(bonus[0].c3[0], -0.40799600333091751, 1.0e-14);
ASSERT_NEAR(bonus[0].c3[1], 0.40824829046386302, 1.0e-14);
ASSERT_NEAR(bonus[0].c3[2], -0.014350189290200811, 1.0e-14);
ASSERT_NEAR(bonus[1].c3[0], 0.15731490073748589, 1.0e-14);
ASSERT_NEAR(bonus[1].c3[1], 0.85047049833171351, 1.0e-14);
ASSERT_NEAR(bonus[1].c3[2], 0.044180917525129149, 1.0e-14);
ASSERT_NEAR(bonus[2].c3[0], -0.40799600333091751, 1.0e-14);
ASSERT_NEAR(bonus[2].c3[1], 0.40824829046386302, 1.0e-14);
ASSERT_NEAR(bonus[2].c3[2], -0.014350189290200811, 1.0e-14);
ASSERT_NEAR(bonus[3].c3[0], 0.15731490073748589, 1.0e-14);
ASSERT_NEAR(bonus[3].c3[1], 0.85047049833171351, 1.0e-14);
ASSERT_NEAR(bonus[3].c3[2], 0.044180917525129149, 1.0e-14);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids");
@ -2668,18 +2669,18 @@ TEST_F(AtomStyleTest, tri)
ASSERT_EQ(tri[GETIDX(6)], -1);
ASSERT_EQ(tri[GETIDX(7)], 3);
ASSERT_EQ(tri[GETIDX(8)], -1);
ASSERT_DOUBLE_EQ(bonus[0].inertia[0], 0.072258416330334363);
ASSERT_DOUBLE_EQ(bonus[0].inertia[1], 13.94589575227541);
ASSERT_DOUBLE_EQ(bonus[0].inertia[2], 14.017974903242481);
ASSERT_DOUBLE_EQ(bonus[1].inertia[0], 0.23541253382609079);
ASSERT_DOUBLE_EQ(bonus[1].inertia[1], 18.948744087979005);
ASSERT_DOUBLE_EQ(bonus[1].inertia[2], 19.15175691481879);
ASSERT_DOUBLE_EQ(bonus[2].inertia[0], 0.072258416330334363);
ASSERT_DOUBLE_EQ(bonus[2].inertia[1], 13.94589575227541);
ASSERT_DOUBLE_EQ(bonus[2].inertia[2], 14.017974903242481);
ASSERT_DOUBLE_EQ(bonus[3].inertia[0], 0.23541253382609079);
ASSERT_DOUBLE_EQ(bonus[3].inertia[1], 18.948744087979005);
ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 19.15175691481879);
ASSERT_NEAR(bonus[0].inertia[0], 0.072258416330334363, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[1], 13.94589575227541, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[2], 14.017974903242481, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[0], 0.23541253382609079, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[1], 18.948744087979005, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[2], 19.15175691481879, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[0], 0.072258416330334363, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[1], 13.94589575227541, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[2], 14.017974903242481, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[0], 0.23541253382609079, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[1], 18.948744087979005, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[2], 19.15175691481879, 1.0e-14);
}
TEST_F(AtomStyleTest, body_nparticle)
@ -3044,34 +3045,34 @@ TEST_F(AtomStyleTest, body_nparticle)
ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
ASSERT_DOUBLE_EQ(bonus[0].inertia[0], 2.0);
ASSERT_DOUBLE_EQ(bonus[0].inertia[1], 2.0);
ASSERT_DOUBLE_EQ(bonus[0].inertia[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].inertia[0], 0.5);
ASSERT_DOUBLE_EQ(bonus[1].inertia[1], 4.0);
ASSERT_DOUBLE_EQ(bonus[1].inertia[2], 4.5);
ASSERT_DOUBLE_EQ(bonus[2].inertia[0], 1.67188);
ASSERT_DOUBLE_EQ(bonus[2].inertia[1], 1.7746273249544022);
ASSERT_DOUBLE_EQ(bonus[2].inertia[2], 0.49099767504559777);
ASSERT_DOUBLE_EQ(bonus[3].inertia[0], 12.0);
ASSERT_DOUBLE_EQ(bonus[3].inertia[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].inertia[2], 12.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0));
ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[0], 0.5, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[1], 4.0, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[2], 4.5, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[0], 1.67188, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[1], 1.7746273249544022, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[2], 0.49099767504559777, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[0], 12.0, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[2], 12.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], sqrt(0.5), 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), 1.0e-14);
ASSERT_EQ(bonus[0].ilocal, 0);
ASSERT_EQ(bonus[1].ilocal, 1);
ASSERT_EQ(bonus[2].ilocal, 2);
@ -3107,31 +3108,31 @@ TEST_F(AtomStyleTest, body_nparticle)
lmp->input->one("read_data test_atom_styles.data");
lmp->input->one("pair_coeff * *");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 6);
EXPECT_EQ(lmp->atom->nlocal, 6);
EXPECT_EQ(lmp->atom->nbodies, 4);
EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 0);
EXPECT_EQ(lmp->atom->ntypes, 3);
EXPECT_EQ(lmp->atom->body_flag, 1);
EXPECT_NE(lmp->atom->body, nullptr);
EXPECT_NE(lmp->atom->sametag, nullptr);
EXPECT_EQ(lmp->atom->tag_consecutive(), 1);
EXPECT_EQ(lmp->atom->map_style, 1);
EXPECT_EQ(lmp->atom->map_user, 1);
EXPECT_EQ(lmp->atom->map_tag_max, 6);
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 6);
ASSERT_EQ(lmp->atom->nlocal, 6);
ASSERT_EQ(lmp->atom->nbodies, 4);
ASSERT_EQ(lmp->atom->nghost, 0);
ASSERT_NE(lmp->atom->nmax, -1);
ASSERT_EQ(lmp->atom->tag_enable, 1);
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->ntypes, 3);
ASSERT_EQ(lmp->atom->body_flag, 1);
ASSERT_NE(lmp->atom->body, nullptr);
ASSERT_NE(lmp->atom->sametag, nullptr);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_style, 1);
ASSERT_EQ(lmp->atom->map_user, 1);
ASSERT_EQ(lmp->atom->map_tag_max, 6);
EXPECT_EQ(lmp->atom->mass, nullptr);
EXPECT_NE(lmp->atom->rmass, nullptr);
EXPECT_NE(lmp->atom->body, nullptr);
EXPECT_NE(lmp->atom->angmom, nullptr);
EXPECT_NE(lmp->atom->torque, nullptr);
EXPECT_NE(lmp->atom->radius, nullptr);
EXPECT_EQ(lmp->atom->mass_setflag, nullptr);
ASSERT_EQ(lmp->atom->mass, nullptr);
ASSERT_NE(lmp->atom->rmass, nullptr);
ASSERT_NE(lmp->atom->body, nullptr);
ASSERT_NE(lmp->atom->angmom, nullptr);
ASSERT_NE(lmp->atom->torque, nullptr);
ASSERT_NE(lmp->atom->radius, nullptr);
ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
x = lmp->atom->x;
v = lmp->atom->v;
@ -3142,133 +3143,133 @@ TEST_F(AtomStyleTest, body_nparticle)
angmom = lmp->atom->angmom;
avec = (AtomVecBody *)lmp->atom->avec;
bonus = avec->bonus;
EXPECT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
EXPECT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
EXPECT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(2)], 1);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(4)], 2);
EXPECT_EQ(type[GETIDX(5)], 3);
EXPECT_EQ(type[GETIDX(6)], 3);
EXPECT_DOUBLE_EQ(angmom[GETIDX(1)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(1)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(1)][2], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(2)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(2)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(2)][2], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(3)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(3)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(3)][2], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(4)][0], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(4)][1], 0.0);
EXPECT_DOUBLE_EQ(angmom[GETIDX(4)][2], 0.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(1)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][0], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(2)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(3)][2], -0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(4)][2], 0.1);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][1], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(5)][2], -2.1);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][0], 2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][1], -2.0);
ASSERT_DOUBLE_EQ(x[GETIDX(6)][2], 2.1);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(4)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(5)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(5)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(5)][2], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(6)][0], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(6)][1], 0.0);
ASSERT_DOUBLE_EQ(v[GETIDX(6)][2], 0.0);
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 1);
ASSERT_EQ(type[GETIDX(3)], 2);
ASSERT_EQ(type[GETIDX(4)], 2);
ASSERT_EQ(type[GETIDX(5)], 3);
ASSERT_EQ(type[GETIDX(6)], 3);
ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][0], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][1], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(1)][2], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][0], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][1], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(2)][2], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][0], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][1], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(3)][2], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][0], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][1], 0.0);
ASSERT_DOUBLE_EQ(angmom[GETIDX(4)][2], 0.0);
EXPECT_EQ(body[GETIDX(1)], 0);
EXPECT_EQ(body[GETIDX(2)], 1);
EXPECT_EQ(body[GETIDX(3)], 2);
EXPECT_EQ(body[GETIDX(4)], 3);
EXPECT_EQ(body[GETIDX(5)], -1);
EXPECT_EQ(body[GETIDX(6)], -1);
EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(2)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(4)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
ASSERT_EQ(body[GETIDX(1)], 0);
ASSERT_EQ(body[GETIDX(2)], 1);
ASSERT_EQ(body[GETIDX(3)], 2);
ASSERT_EQ(body[GETIDX(4)], 3);
ASSERT_EQ(body[GETIDX(5)], -1);
ASSERT_EQ(body[GETIDX(6)], -1);
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(2)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(4)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(2)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(4)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
EXPECT_DOUBLE_EQ(bonus[0].inertia[0], 2.0);
EXPECT_DOUBLE_EQ(bonus[0].inertia[1], 2.0);
EXPECT_DOUBLE_EQ(bonus[0].inertia[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].inertia[0], 4.5);
EXPECT_DOUBLE_EQ(bonus[1].inertia[1], 4.0);
EXPECT_DOUBLE_EQ(bonus[1].inertia[2], 0.5);
EXPECT_DOUBLE_EQ(bonus[2].inertia[0], 1.67188);
EXPECT_DOUBLE_EQ(bonus[2].inertia[1], 1.7746273249544022);
EXPECT_DOUBLE_EQ(bonus[2].inertia[2], 0.49099767504559777);
EXPECT_DOUBLE_EQ(bonus[3].inertia[0], 12.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[1], 12.0);
EXPECT_DOUBLE_EQ(bonus[3].inertia[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[0], 1.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[1], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[1].quat[3], 0.0);
EXPECT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294);
EXPECT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159);
EXPECT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
EXPECT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
EXPECT_DOUBLE_EQ(bonus[3].quat[0], 0.94328772332207422);
EXPECT_DOUBLE_EQ(bonus[3].quat[1], -0.19726148412050853);
EXPECT_DOUBLE_EQ(bonus[3].quat[2], -0.075803071317030998);
EXPECT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573148);
EXPECT_EQ(bonus[0].ilocal, 0);
EXPECT_EQ(bonus[1].ilocal, 1);
EXPECT_EQ(bonus[2].ilocal, 2);
EXPECT_EQ(bonus[3].ilocal, 3);
EXPECT_EQ(bonus[0].ninteger, 1);
EXPECT_EQ(bonus[1].ninteger, 1);
EXPECT_EQ(bonus[2].ninteger, 1);
EXPECT_EQ(bonus[3].ninteger, 1);
EXPECT_EQ(bonus[0].ndouble, 6);
EXPECT_EQ(bonus[1].ndouble, 9);
EXPECT_EQ(bonus[2].ndouble, 12);
EXPECT_EQ(bonus[3].ndouble, 6);
EXPECT_NE(bonus[0].ivalue, nullptr);
EXPECT_NE(bonus[0].ivalue, nullptr);
EXPECT_NE(bonus[1].ivalue, nullptr);
EXPECT_NE(bonus[2].ivalue, nullptr);
EXPECT_NE(bonus[3].ivalue, nullptr);
EXPECT_EQ(bonus[0].ivalue[0], 2);
EXPECT_EQ(bonus[1].ivalue[0], 3);
EXPECT_EQ(bonus[2].ivalue[0], 4);
EXPECT_EQ(bonus[3].ivalue[0], 2);
EXPECT_NE(bonus[0].dvalue, nullptr);
EXPECT_NE(bonus[1].dvalue, nullptr);
EXPECT_NE(bonus[2].dvalue, nullptr);
EXPECT_NE(bonus[3].dvalue, nullptr);
ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[0], 4.5, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[1], 4.0, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[2], 0.5, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[0], 1.67188, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[1], 1.7746273249544022, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[2], 0.49099767504559777, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[0], 12.0, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[1], 12.0, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573148, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], 0.94328772332207422, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], -0.19726148412050853, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], -0.075803071317030998, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], 0.25602748346874377, 1.0e-14);
ASSERT_EQ(bonus[0].ilocal, 0);
ASSERT_EQ(bonus[1].ilocal, 1);
ASSERT_EQ(bonus[2].ilocal, 2);
ASSERT_EQ(bonus[3].ilocal, 3);
ASSERT_EQ(bonus[0].ninteger, 1);
ASSERT_EQ(bonus[1].ninteger, 1);
ASSERT_EQ(bonus[2].ninteger, 1);
ASSERT_EQ(bonus[3].ninteger, 1);
ASSERT_EQ(bonus[0].ndouble, 6);
ASSERT_EQ(bonus[1].ndouble, 9);
ASSERT_EQ(bonus[2].ndouble, 12);
ASSERT_EQ(bonus[3].ndouble, 6);
ASSERT_NE(bonus[0].ivalue, nullptr);
ASSERT_NE(bonus[0].ivalue, nullptr);
ASSERT_NE(bonus[1].ivalue, nullptr);
ASSERT_NE(bonus[2].ivalue, nullptr);
ASSERT_NE(bonus[3].ivalue, nullptr);
ASSERT_EQ(bonus[0].ivalue[0], 2);
ASSERT_EQ(bonus[1].ivalue[0], 3);
ASSERT_EQ(bonus[2].ivalue[0], 4);
ASSERT_EQ(bonus[3].ivalue[0], 2);
ASSERT_NE(bonus[0].dvalue, nullptr);
ASSERT_NE(bonus[1].dvalue, nullptr);
ASSERT_NE(bonus[2].dvalue, nullptr);
ASSERT_NE(bonus[3].dvalue, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group two id 2:4:2");
@ -3278,88 +3279,144 @@ TEST_F(AtomStyleTest, body_nparticle)
lmp->input->one("read_restart test_atom_styles.restart");
lmp->input->one("replicate 1 1 2");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
avec = (AtomVecBody *)lmp->atom->avec;
EXPECT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
EXPECT_NE(lmp->atom->avec, nullptr);
EXPECT_EQ(lmp->atom->natoms, 8);
EXPECT_EQ(lmp->atom->nlocal, 8);
EXPECT_EQ(lmp->atom->nghost, 0);
EXPECT_EQ(lmp->atom->nbodies, 4);
EXPECT_NE(lmp->atom->nmax, -1);
EXPECT_EQ(lmp->atom->tag_enable, 1);
EXPECT_EQ(lmp->atom->molecular, 0);
EXPECT_EQ(lmp->atom->ntypes, 3);
EXPECT_EQ(lmp->atom->tag_consecutive(), 0);
EXPECT_EQ(lmp->atom->map_tag_max, 12);
ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
ASSERT_NE(lmp->atom->avec, nullptr);
ASSERT_EQ(lmp->atom->natoms, 8);
ASSERT_EQ(lmp->atom->nlocal, 8);
ASSERT_EQ(lmp->atom->nghost, 0);
ASSERT_EQ(lmp->atom->nbodies, 4);
ASSERT_NE(lmp->atom->nmax, -1);
ASSERT_EQ(lmp->atom->tag_enable, 1);
ASSERT_EQ(lmp->atom->molecular, 0);
ASSERT_EQ(lmp->atom->ntypes, 3);
ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
ASSERT_EQ(lmp->atom->map_tag_max, 12);
type = lmp->atom->type;
rmass = lmp->atom->rmass;
radius = lmp->atom->radius;
body = lmp->atom->body;
bonus = avec->bonus;
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(5)], 3);
EXPECT_EQ(type[GETIDX(6)], 3);
EXPECT_EQ(type[GETIDX(7)], 1);
EXPECT_EQ(type[GETIDX(9)], 2);
EXPECT_EQ(type[GETIDX(11)], 3);
EXPECT_EQ(type[GETIDX(12)], 3);
EXPECT_EQ(body[GETIDX(1)], 0);
EXPECT_EQ(body[GETIDX(3)], 1);
EXPECT_EQ(body[GETIDX(5)], -1);
EXPECT_EQ(body[GETIDX(6)], -1);
EXPECT_EQ(body[GETIDX(7)], 2);
EXPECT_EQ(body[GETIDX(9)], 3);
EXPECT_EQ(body[GETIDX(11)], -1);
EXPECT_EQ(body[GETIDX(12)], -1);
EXPECT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
EXPECT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
EXPECT_DOUBLE_EQ(radius[GETIDX(1)], 0.5773502691896258);
EXPECT_DOUBLE_EQ(radius[GETIDX(3)], 0.8660254037844390);
EXPECT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(7)], 0.5773502691896258);
EXPECT_DOUBLE_EQ(radius[GETIDX(9)], 0.8660254037844390);
EXPECT_DOUBLE_EQ(radius[GETIDX(11)], 0.5);
EXPECT_DOUBLE_EQ(radius[GETIDX(12)], 0.5);
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(3)], 2);
ASSERT_EQ(type[GETIDX(5)], 3);
ASSERT_EQ(type[GETIDX(6)], 3);
ASSERT_EQ(type[GETIDX(7)], 1);
ASSERT_EQ(type[GETIDX(9)], 2);
ASSERT_EQ(type[GETIDX(11)], 3);
ASSERT_EQ(type[GETIDX(12)], 3);
ASSERT_EQ(body[GETIDX(1)], 0);
ASSERT_EQ(body[GETIDX(3)], 1);
ASSERT_EQ(body[GETIDX(5)], -1);
ASSERT_EQ(body[GETIDX(6)], -1);
ASSERT_EQ(body[GETIDX(7)], 2);
ASSERT_EQ(body[GETIDX(9)], 3);
ASSERT_EQ(body[GETIDX(11)], -1);
ASSERT_EQ(body[GETIDX(12)], -1);
ASSERT_DOUBLE_EQ(rmass[GETIDX(1)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(3)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(5)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(6)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(7)], 4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(9)], 2.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(11)], 4.4);
ASSERT_DOUBLE_EQ(rmass[GETIDX(12)], 4.4);
ASSERT_DOUBLE_EQ(radius[GETIDX(1)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(3)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(5)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(6)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(7)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(9)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(11)], 0.5);
ASSERT_DOUBLE_EQ(radius[GETIDX(12)], 0.5);
ASSERT_NEAR(bonus[0].inertia[0], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[1], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[0].inertia[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[0], 1.67188, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[1], 1.7746273249544022, 1.0e-14);
ASSERT_NEAR(bonus[1].inertia[2], 0.49099767504559777, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[0], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[1], 2.0, 1.0e-14);
ASSERT_NEAR(bonus[2].inertia[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[0], 1.67188, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[1], 1.7746273249544022, 1.0e-14);
ASSERT_NEAR(bonus[3].inertia[2], 0.49099767504559777, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573148, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573148, 1.0e-14);
ASSERT_EQ(bonus[0].ilocal, 0);
ASSERT_EQ(bonus[1].ilocal, 2);
ASSERT_EQ(bonus[2].ilocal, 4);
ASSERT_EQ(bonus[3].ilocal, 6);
ASSERT_EQ(bonus[0].ninteger, 1);
ASSERT_EQ(bonus[1].ninteger, 1);
ASSERT_EQ(bonus[2].ninteger, 1);
ASSERT_EQ(bonus[3].ninteger, 1);
ASSERT_EQ(bonus[0].ndouble, 6);
ASSERT_EQ(bonus[1].ndouble, 12);
ASSERT_EQ(bonus[2].ndouble, 6);
ASSERT_EQ(bonus[3].ndouble, 12);
ASSERT_NE(bonus[0].ivalue, nullptr);
ASSERT_NE(bonus[0].ivalue, nullptr);
ASSERT_NE(bonus[1].ivalue, nullptr);
ASSERT_NE(bonus[2].ivalue, nullptr);
ASSERT_NE(bonus[3].ivalue, nullptr);
ASSERT_EQ(bonus[0].ivalue[0], 2);
ASSERT_EQ(bonus[1].ivalue[0], 4);
ASSERT_EQ(bonus[2].ivalue[0], 2);
ASSERT_EQ(bonus[3].ivalue[0], 4);
ASSERT_NE(bonus[0].dvalue, nullptr);
ASSERT_NE(bonus[1].dvalue, nullptr);
ASSERT_NE(bonus[2].dvalue, nullptr);
ASSERT_NE(bonus[3].dvalue, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
EXPECT_EQ(lmp->atom->nbodies, 4);
EXPECT_EQ(lmp->atom->tag_consecutive(), 1);
EXPECT_EQ(lmp->atom->map_tag_max, 8);
ASSERT_EQ(lmp->atom->nbodies, 4);
ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
ASSERT_EQ(lmp->atom->map_tag_max, 8);
body = lmp->atom->body;
rmass = lmp->atom->rmass;
radius = lmp->atom->radius;
avec = (AtomVecBody *)lmp->atom->avec;
bonus = avec->bonus;
EXPECT_EQ(type[GETIDX(1)], 1);
EXPECT_EQ(type[GETIDX(2)], 3);
EXPECT_EQ(type[GETIDX(3)], 2);
EXPECT_EQ(type[GETIDX(4)], 3);
EXPECT_EQ(type[GETIDX(5)], 1);
EXPECT_EQ(type[GETIDX(6)], 3);
EXPECT_EQ(type[GETIDX(7)], 2);
EXPECT_EQ(type[GETIDX(8)], 3);
EXPECT_EQ(body[GETIDX(1)], 0);
EXPECT_EQ(body[GETIDX(2)], -1);
EXPECT_EQ(body[GETIDX(3)], 1);
EXPECT_EQ(body[GETIDX(4)], -1);
EXPECT_EQ(body[GETIDX(5)], 2);
EXPECT_EQ(body[GETIDX(6)], -1);
EXPECT_EQ(body[GETIDX(7)], 3);
EXPECT_EQ(body[GETIDX(8)], -1);
ASSERT_EQ(type[GETIDX(1)], 1);
ASSERT_EQ(type[GETIDX(2)], 3);
ASSERT_EQ(type[GETIDX(3)], 2);
ASSERT_EQ(type[GETIDX(4)], 3);
ASSERT_EQ(type[GETIDX(5)], 1);
ASSERT_EQ(type[GETIDX(6)], 3);
ASSERT_EQ(type[GETIDX(7)], 2);
ASSERT_EQ(type[GETIDX(8)], 3);
ASSERT_EQ(body[GETIDX(1)], 0);
ASSERT_EQ(body[GETIDX(2)], -1);
ASSERT_EQ(body[GETIDX(3)], 1);
ASSERT_EQ(body[GETIDX(4)], -1);
ASSERT_EQ(body[GETIDX(5)], 2);
ASSERT_EQ(body[GETIDX(6)], -1);
ASSERT_EQ(body[GETIDX(7)], 3);
ASSERT_EQ(body[GETIDX(8)], -1);
ASSERT_EQ(bonus[0].ilocal, 0);
ASSERT_EQ(bonus[1].ilocal, 2);
ASSERT_EQ(bonus[2].ilocal, 4);
ASSERT_EQ(bonus[3].ilocal, 6);
}
TEST_F(AtomStyleTest, bond)
@ -4797,18 +4854,18 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], sqrt(0.5));
ASSERT_DOUBLE_EQ(bonus[3].quat[1], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[2], sqrt(5.0 / 30.0));
ASSERT_DOUBLE_EQ(bonus[3].quat[3], sqrt(5.0 / 30.0));
ASSERT_NEAR(bonus[1].quat[0], sqrt(0.5), 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], sqrt(0.5), 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], sqrt(0.5), 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], sqrt(5.0 / 30.0), 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), 1.0e-14);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("pair_coeff * *");
@ -4880,22 +4937,22 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159);
ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids");
@ -4946,22 +5003,22 @@ TEST_F(AtomStyleTest, full_ellipsoid)
ASSERT_DOUBLE_EQ(bonus[3].shape[0], 1.5);
ASSERT_DOUBLE_EQ(bonus[3].shape[1], 0.4);
ASSERT_DOUBLE_EQ(bonus[3].shape[2], 0.55);
ASSERT_DOUBLE_EQ(bonus[0].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[0].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[1].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[1].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[1].quat[3], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[2].quat[0], 1.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[1], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[2].quat[3], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[0], 0.9351131265310294);
ASSERT_DOUBLE_EQ(bonus[3].quat[1], 0.25056280708573159);
ASSERT_DOUBLE_EQ(bonus[3].quat[2], 0.0);
ASSERT_DOUBLE_EQ(bonus[3].quat[3], 0.25056280708573159);
ASSERT_NEAR(bonus[0].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[0].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[1].quat[3], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[0], 1.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[1], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[2].quat[3], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[0], 0.9351131265310294, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[1], 0.25056280708573159, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[2], 0.0, 1.0e-14);
ASSERT_NEAR(bonus[3].quat[3], 0.25056280708573159, 1.0e-14);
}
} // namespace LAMMPS_NS