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Clean up molecule files creation

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This commit is contained in:
Richard Berger
2021-04-19 15:14:01 -04:00
parent bc4b4147ef
commit a6efdf9b9f
2 changed files with 24 additions and 17 deletions
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19
unittest/formats/test_atom_styles.cpp
View File

@ -48,7 +48,7 @@
using LAMMPS_NS::utils::split_words; using LAMMPS_NS::utils::split_words;
static void create_molecule_files() static void create_molecule_files(const std::string & h2o_filename, const std::string & co2_filename)
{ {
// create molecule files // create molecule files
const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n" const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
@ -73,18 +73,16 @@ static void create_molecule_files()
"Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
"Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
FILE *fp = fopen("tmp.h2o.mol", "w"); FILE *fp = fopen(h2o_filename.c_str(), "w");
if (fp) { if (fp) {
fputs(h2o_file, fp); fputs(h2o_file, fp);
fclose(fp); fclose(fp);
} }
rename("tmp.h2o.mol", "h2o.mol"); fp = fopen(co2_filename.c_str(), "w");
fp = fopen("tmp.co2.mol", "w");
if (fp) { if (fp) {
fputs(co2_file, fp); fputs(co2_file, fp);
fclose(fp); fclose(fp);
} }
rename("tmp.co2.mol", "co2.mol");
} }
// whether to print verbose output (i.e. not capturing LAMMPS screen output). // whether to print verbose output (i.e. not capturing LAMMPS screen output).
@ -97,6 +95,15 @@ using ::testing::Eq;
class AtomStyleTest : public LAMMPSTest { class AtomStyleTest : public LAMMPSTest {
protected: protected:
static void SetUpTestSuite() {
create_molecule_files("h2o.mol", "co2.mol");
}
static void TearDownTestSuite() {
remove("h2o.mol");
remove("co2.mol");
}
void SetUp() override void SetUp() override
{ {
testbinary = "AtomStyleTest"; testbinary = "AtomStyleTest";
@ -2618,7 +2625,6 @@ TEST_F(AtomStyleTest, body_nparticle)
TEST_F(AtomStyleTest, template) TEST_F(AtomStyleTest, template)
{ {
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
create_molecule_files();
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
command("atom_style template twomols"); command("atom_style template twomols");
@ -3014,7 +3020,6 @@ TEST_F(AtomStyleTest, template)
TEST_F(AtomStyleTest, template_charge) TEST_F(AtomStyleTest, template_charge)
{ {
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP(); if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
create_molecule_files();
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0"); command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
command("atom_style hybrid template twomols charge"); command("atom_style hybrid template twomols charge");

22
unittest/formats/test_molecule_file.cpp
View File

@ -35,7 +35,7 @@ using utils::split_words;
#define test_name test_info_->name() #define test_name test_info_->name()
static void create_molecule_files() static void create_molecule_files(const std::string & h2o_filename, const std::string & co2_filename)
{ {
// create molecule files // create molecule files
const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n" const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
@ -60,18 +60,16 @@ static void create_molecule_files()
"Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n" "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
"Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n"; "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
FILE *fp = fopen("tmp.moltest.h2o.mol", "w"); FILE *fp = fopen(h2o_filename.c_str(), "w");
if (fp) { if (fp) {
fputs(h2o_file, fp); fputs(h2o_file, fp);
fclose(fp); fclose(fp);
} }
rename("tmp.moltest.h2o.mol", "moltest.h2o.mol"); fp = fopen(co2_filename.c_str(), "w");
fp = fopen("tmp.moltest.co2.mol", "w");
if (fp) { if (fp) {
fputs(co2_file, fp); fputs(co2_file, fp);
fclose(fp); fclose(fp);
} }
rename("tmp.moltest.co2.mol", "moltest.co2.mol");
} }
// whether to print verbose output (i.e. not capturing LAMMPS screen output). // whether to print verbose output (i.e. not capturing LAMMPS screen output).
@ -79,21 +77,25 @@ bool verbose = false;
class MoleculeFileTest : public LAMMPSTest { class MoleculeFileTest : public LAMMPSTest {
protected: protected:
static void SetUpTestSuite() {
create_molecule_files("moltest.h2o.mol", "moltest.co2.mol");
}
static void TearDownTestSuite() {
remove("moltest.h2o.mol");
remove("moltest.co2.mol");
}
void SetUp() override void SetUp() override
{ {
testbinary = "MoleculeFileTest"; testbinary = "MoleculeFileTest";
LAMMPSTest::SetUp(); LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr); ASSERT_NE(lmp, nullptr);
BEGIN_HIDE_OUTPUT();
create_molecule_files();
END_HIDE_OUTPUT();
} }
void TearDown() override void TearDown() override
{ {
LAMMPSTest::TearDown(); LAMMPSTest::TearDown();
remove("moltest.h2o.mol");
remove("moltest.co2.mol");
} }
void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content) void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content)