source: src/Potentials/StreamFactory_EmpiricalPotential.cpp@ e9f307

Candidate_v1.7.0 stable
Last change on this file since e9f307 was e83114, checked in by Frederik Heber <frederik.heber@…>, 2 months ago

StreamFactory_EmpiricalPotential creates potential instances with params.

  • EmpiricalPotential expose getter and setter for parameters.
  • potential and stream factor for EmpiricalPotential have new createInstance that also takes a present parameter set.
  • this is used in StreamFactory_EmpiricalPotential::createInstance from istream to create the correct instance with parameters directly.
  • Property mode set to 100644
File size: 2.1 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2013 Frederik Heber. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * StreamFactory_EmpiricalPotential.cpp
25 *
26 * Created on: Feb 28, 2016
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35//#include "CodePatterns/MemDebug.hpp"
36
37#include "CodePatterns/Assert.hpp"
38#include "CodePatterns/Log.hpp"
39
40#include "Potentials/Exceptions.hpp"
41#include "StreamFactory_EmpiricalPotential.hpp"
42
43StreamFactory<EmpiricalPotential>::~StreamFactory<EmpiricalPotential>()
44{}
45
46EmpiricalPotential *
47StreamFactory<EmpiricalPotential>::createInstance(
48 const std::string &potentialtype,
49 std::istream &serialized) const
50{
51 EmpiricalPotential * full_potential = NULL;
52 // now stream in types and parameters
53 try {
54 // first, deserialize into a default potential for the correct particle types
55 EmpiricalPotential * const potential = getDefaultPotential(potentialtype);
56 potential->stream_from(serialized);
57 // then create a proper instance which also has the correct BindingModel
58 full_potential = createInstance(potentialtype, potential->getParticleTypes(), potential->getParameters());
59 LOG(3, "Deserialized full potential: " << *full_potential);
60 delete potential;
61 } catch (SerializerMissingValueException &e) {
62 ELOG(1, "Missing value for potential in line " << e.what());
63 }
64
65 return full_potential;
66}
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