/*
* Copyright 2009-2019 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
*
* You may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
*
*/
#pragma once
#ifndef VOTCA_XTP_SEGID_H
#define VOTCA_XTP_SEGID_H
#include <string>
#include <votca/tools/tokenizer.h>
#include <votca/xtp/qmstate.h>
/**
* \brief Small wrapper for a segment id and the corresponding QMState or
* filename
*
*
*
*/
namespace votca {
namespace xtp {
class SegId {
public:
SegId(std::string input) {
tools::Tokenizer tok(input, ":");
std::vector<std::string> results = tok.ToVector();
if (results.size() != 2) {
throw std::runtime_error("Malformed string '" + input + "' for segment");
}
_id = std::stoi(results[0]);
TestStringForQMState(results[1]);
}
SegId(Index id, std::string geometry) : _id(id) {
TestStringForQMState(geometry);
}
Index Id() const { return _id; }
bool hasFile() const { return _hasfilename; }
std::string FileName() const { return _filename; }
QMState getQMState() const { return _state; }
private:
void TestStringForQMState(const std::string& result) {
std::string extension = tools::filesystem::GetFileExtension(result);
if (extension == "pdb" || extension == "xyz" || extension == "mps") {
_hasfilename = true;
_filename = result;
} else {
try {
_state = QMState(result);
_hasfilename = false;
} catch (std::runtime_error&) {
throw std::runtime_error("'" + result +
"' is neither a QMState nor a filename. Did "
"you maybe forget the fileending");
}
}
}
bool _hasfilename = false;
Index _id;
std::string _filename = "";
QMState _state;
};
} // namespace xtp
} // namespace votca
#endif // VOTCA_XTP_SEGID_H