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update test to use stdio consistently

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This commit is contained in:
Axel Kohlmeyer
2021-03-02 12:52:44 -05:00
parent eecc85659d
commit e3942a0d48
1 changed files with 42 additions and 4 deletions
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46
unittest/formats/test_molecule_file.cpp
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@ -21,7 +21,6 @@
#include <cstdio>
#include <mpi.h>
#include <fstream>
#include <string>
using namespace LAMMPS_NS;
@ -54,6 +53,45 @@ const bool have_openmpi = false;
} \
}
static void create_molecule_files()
{
// create molecule files
const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
"Coords\n\n1 1.12456 0.09298 1.27452\n"
"2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
"Types\n\n1 1\n2 2\n3 2\n\n"
"Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
"Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
"Angles\n\n1 1 2 1 3\n\n"
"Shake Flags\n\n1 1\n2 1\n3 1\n\n"
"Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
"Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\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";
const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
"3 atoms\n2 bonds\n1 angles\n\n"
"Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
"Types\n\n1 1\n2 2\n3 2\n\n"
"Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
"Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
"Angles\n\n1 1 2 1 3\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";
FILE *fp = fopen("tmp.h2o.mol", "w");
if (fp) {
fputs(h2o_file, fp);
fclose(fp);
}
rename("tmp.h2o.mol", "h2o.mol");
fp = fopen("tmp.co2.mol", "w");
if (fp) {
fputs(co2_file, fp);
fclose(fp);
}
rename("tmp.co2.mol", "co2.mol");
}
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
@ -82,9 +120,9 @@ protected:
void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content)
{
std::string file = name + ".mol";
std::ofstream mol(file, std::ofstream::trunc);
mol << content << std::endl;
mol.close();
FILE *fp = fopen(file.c_str(), "w");
fputs(content.c_str(),fp);
fclose(fp);
lmp->input->one(fmt::format("molecule {} {} {}",name,file,args));
remove(file.c_str());