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/**********************************************************************
maereadertest.cpp - Unit tests for the Maestro format reader
Copyright (C) 2019 by Schrodinger Inc.
This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#include "obtest.h"
#include <openbabel/babelconfig.h>
#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/generic.h>
#include <string>
#include <algorithm>
using namespace std;
using namespace OpenBabel;
void testMaeReader()
{
OBConversion conv;
OBMol mol;
conv.SetOutFormat("smi");
conv.SetInFormat("mae");
conv.ReadFile(&mol, OBTestUtil::GetFilename("maereader.mae"));
string mae_smi = conv.WriteString(&mol);
conv.SetInFormat("maegz");
conv.ReadFile(&mol, OBTestUtil::GetFilename("maereader.maegz"));
string maegz_smi = conv.WriteString(&mol);
OB_ASSERT(mae_smi == maegz_smi);
// Erase any potential newlines
mae_smi.erase(remove(mae_smi.begin(), mae_smi.end(), '\n'), mae_smi.end());
mae_smi.erase(remove(mae_smi.begin(), mae_smi.end(), '\r'), mae_smi.end());
const string known_smi = "C([N+](=O)[O-])[N+](=O)[O-]\t2:Acids";
OB_COMPARE(mae_smi, known_smi);
}
void testMaeWriter()
{
OBConversion conv;
OBMol mol;
conv.SetInFormat("mae");
conv.SetOutFormat("mae");
conv.ReadFile(&mol, OBTestUtil::GetFilename("maereader.mae"));
string mae_file_txt = conv.WriteString(&mol);
conv.SetInFormat("sdf");
conv.ReadFile(&mol, OBTestUtil::GetFilename("gaff.sdf"));
string mae_txt = conv.WriteString(&mol);
OBMol mae_mol;
conv.SetInFormat("mae");
conv.ReadString(&mae_mol, mae_txt);
OB_COMPARE(mae_mol.NumAtoms(), 39);
// Verify that reading from sequential strings works
conv.ReadString(&mae_mol, mae_file_txt);
OB_COMPARE(mae_mol.NumAtoms(), 9);
}
int maereadertest(int argc, char* argv[])
{
int defaultchoice = 1;
int choice = defaultchoice;
if (argc > 1) {
if(sscanf(argv[1], "%d", &choice) != 1) {
printf("Couldn't parse that input as a number\n");
return -1;
}
}
// Define location of file formats for testing
#ifdef FORMATDIR
char env[BUFF_SIZE];
snprintf(env, BUFF_SIZE, "BABEL_LIBDIR=%s", FORMATDIR);
putenv(env);
#endif
switch(choice) {
case 1:
testMaeReader();
break;
case 2:
testMaeWriter();
break;
default:
cout << "Test number " << choice << " does not exist!\n";
return -1;
}
return(0);
}
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