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// Copyright 2008 Nanorex, Inc. See LICENSE file for details.
#include "OpenBabelImportExport.h"
/* CONSTRUCTOR */
OpenBabelImportExport::OpenBabelImportExport() {
}
/* DESTRUCTOR */
OpenBabelImportExport::~OpenBabelImportExport() {
}
/* FUNCTION: importFromFile */
NXCommandResult* OpenBabelImportExport::importFromFile
(NXMoleculeSet* moleculeSet, NXDataStoreInfo* dataStoreInfo,
const string& filename, int frameSetId, int frameIndex) {
bool success = true;
NXCommandResult* result = new NXCommandResult();
result->setResult(NX_CMD_SUCCESS);
// Check input file format
OBConversion conv;
OBFormat* inFormat = conv.FormatFromExt(filename.c_str());
if (inFormat) {
conv.SetInFormat(inFormat);
} else {
populateCommandResult(result,
(string("Can't read file type: ") + filename)
.c_str());
success = false;
}
// Read file into a new OpenBabel molecule
if (success) {
ifstream inFileStream;
inFileStream.open(filename.c_str());
if (!inFileStream) {
populateCommandResult(result,
(string("File not found: ") + filename)
.c_str());
success = false;
} else {
conv.SetInStream(&inFileStream);
OBMol* obMolecule = moleculeSet->newMolecule();
conv.Read(obMolecule);
inFileStream.close();
}
}
// Set the meta information about the data store.
if (success) {
dataStoreInfo->setIsSingleStructure(true);
}
return result;
}
/* FUNCTION: exportToFile */
NXCommandResult* OpenBabelImportExport::exportToFile
(NXMoleculeSet* moleculeSet, NXDataStoreInfo* dataStoreInfo,
const string& filename, int frameSetId, int frameIndex) {
bool success = true;
NXCommandResult* result = new NXCommandResult();
result->setResult(NX_CMD_SUCCESS);
// Make sure we can handle the output type.
OBConversion conv;
OBFormat* outFormat = conv.FormatFromExt(filename.c_str());
if (outFormat) {
conv.SetOutFormat(outFormat);
} else {
populateCommandResult(result,
(string("Can't write file type: ") + filename)
.c_str());
success = false;
}
// Write the molecule to file
if (success) {
ofstream outFileStream;
outFileStream.open(filename.c_str());
if (!outFileStream) {
populateCommandResult(result,
(string("Couldn't open file: ") + filename)
.c_str());
success = false;
} else {
conv.SetOutStream(&outFileStream);
OBMolIterator moleculeIter = moleculeSet->moleculesBegin();
OBMol* obMolecule = *moleculeIter;
conv.Write(obMolecule);
outFileStream.close();
}
}
return result;
}
/* FUNCTION: populateCommandResult */
void OpenBabelImportExport::populateCommandResult
(NXCommandResult* result, const string& message) {
result->setResult(NX_PLUGIN_REPORTS_ERROR);
vector<QString> resultVector;
resultVector.push_back("OpenBabelImportExport");
resultVector.push_back(message.c_str());
result->setParamVector(resultVector);
}
Q_EXPORT_PLUGIN2 (OpenBabelImportExport, OpenBabelImportExport)
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