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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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22
unittest/formats/test_molecule_file.cpp
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@ -35,7 +35,7 @@ using utils::split_words;
#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
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 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) {
fputs(h2o_file, fp);
fclose(fp);
}
rename("tmp.moltest.h2o.mol", "moltest.h2o.mol");
fp = fopen("tmp.moltest.co2.mol", "w");
fp = fopen(co2_filename.c_str(), "w");
if (fp) {
fputs(co2_file, fp);
fclose(fp);
}
rename("tmp.moltest.co2.mol", "moltest.co2.mol");
}
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
@ -79,21 +77,25 @@ bool verbose = false;
class MoleculeFileTest : public LAMMPSTest {
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
{
testbinary = "MoleculeFileTest";
LAMMPSTest::SetUp();
ASSERT_NE(lmp, nullptr);
BEGIN_HIDE_OUTPUT();
create_molecule_files();
END_HIDE_OUTPUT();
}
void TearDown() override
{
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)