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Merge pull request #2666 from akohlmey/collected-small-changes

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Collected small changes and fixes
This commit is contained in:
Axel Kohlmeyer
2021-03-19 13:32:42 -04:00
committed by GitHub
parent 0dd32d2f99 154b8cb401
commit 41c2a82ccc
66 changed files with 154 additions and 331 deletions
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4
unittest/commands/test_reset_ids.cpp
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@ -482,8 +482,6 @@ TEST_F(ResetIDsTest, TopologyData)
auto num_bond = lmp->atom->num_bond;
auto num_angle = lmp->atom->num_angle;
auto num_dihedral = lmp->atom->num_dihedral;
auto num_improper = lmp->atom->num_improper;
auto bond_atom = lmp->atom->bond_atom;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
@ -568,8 +566,6 @@ TEST_F(ResetIDsTest, TopologyData)
num_bond = lmp->atom->num_bond;
num_angle = lmp->atom->num_angle;
num_dihedral = lmp->atom->num_dihedral;
num_improper = lmp->atom->num_improper;
bond_atom = lmp->atom->bond_atom;
angle_atom1 = lmp->atom->angle_atom1;
angle_atom2 = lmp->atom->angle_atom2;

2
unittest/force-styles/test_angle_style.cpp
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@ -308,7 +308,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -329,7 +328,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

2
unittest/force-styles/test_bond_style.cpp
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@ -308,7 +308,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -329,7 +328,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

2
unittest/force-styles/test_dihedral_style.cpp
View File

@ -311,7 +311,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -332,7 +331,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

2
unittest/force-styles/test_improper_style.cpp
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@ -302,7 +302,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -323,7 +322,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);

2
unittest/force-styles/test_pair_style.cpp
View File

@ -308,7 +308,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// init_forces
block.clear();
auto f = lmp->atom->f;
auto tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@ -332,7 +331,6 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i = 1; i <= natoms; ++i) {
const int j = lmp->atom->map(i);
block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);