votca 2024.2-dev
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statesaver.h
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1/*
2 * Copyright 2009-2020 The VOTCA Development Team
3 * (http://www.votca.org)
4 *
5 * Licensed under the Apache License, Version 2.0 (the "License")
6 *
7 * You may not use this file except in compliance with the License.
8 * You may obtain a copy of the License at
9 *
10 * http://www.apache.org/licenses/LICENSE-2.0
11 *
12 * Unless required by applicable law or agreed to in writing, software
13 * distributed under the License is distributed on an "AS IS" BASIS,
14 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
15 * See the License for the specific language governing permissions and
16 * limitations under the License.
17 *
18 */
19
20#pragma once
21#ifndef VOTCA_XTP_STATESAVER_H
22#define VOTCA_XTP_STATESAVER_H
23
24// Standard includes
25#include <cstdio>
26#include <map>
27
28// Local VOTCA includes
29#include "topology.h"
30
31namespace votca {
32namespace xtp {
33
35 public:
36 StateSaver(std::string file) : hdf5file_(file) {};
37
38 void WriteFrame(const Topology &top);
39
40 Topology ReadFrame(Index frameid) const;
41
42 std::vector<Index> getFrames() const;
43
44 private:
45 bool TopStepisinFrames(Index frameid) const;
46
47 std::string hdf5file_;
48};
49} // namespace xtp
50} // namespace votca
51
52#endif // VOTCA_XTP_STATESAVER_H
std::string hdf5file_
Definition statesaver.h:47
Topology ReadFrame(Index frameid) const
Definition statesaver.cc:76
void WriteFrame(const Topology &top)
Definition statesaver.cc:44
bool TopStepisinFrames(Index frameid) const
Definition statesaver.cc:99
std::vector< Index > getFrames() const
Definition statesaver.cc:33
StateSaver(std::string file)
Definition statesaver.h:36
Container for segments and box and atoms.
Definition topology.h:41
base class for all analysis tools
Definition basebead.h:33
Eigen::Index Index
Definition types.h:26