source: src/Actions/PotentialAction/FitCompoundPotentialAction.cpp@ 98d166

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Last change on this file since 98d166 was 98d166, checked in by Frederik Heber <heber@…>, 10 years ago

Split FitPotentialAction into two actions.

  • Property mode set to 100644
File size: 5.7 KB
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1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2014 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 * FitCompoundPotentialAction.cpp
25 *
26 * Created on: Sep 10, 2014
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35// needs to come before MemDebug due to placement new
36#include <boost/archive/text_iarchive.hpp>
37
38#include "CodePatterns/MemDebug.hpp"
39
40#include <algorithm>
41#include <boost/filesystem.hpp>
42#include <fstream>
43
44#include "Actions/PotentialAction/FitCompoundPotentialAction.hpp"
45
46#include "CodePatterns/Log.hpp"
47
48#include "Fragmentation/Homology/HomologyContainer.hpp"
49#include "Fragmentation/Homology/HomologyGraph.hpp"
50#include "Fragmentation/Summation/SetValues/Fragment.hpp"
51#include "Potentials/Exceptions.hpp"
52#include "Potentials/PotentialDeserializer.hpp"
53#include "Potentials/PotentialFactory.hpp"
54#include "Potentials/PotentialRegistry.hpp"
55#include "Potentials/PotentialTrainer.hpp"
56#include "Potentials/SerializablePotential.hpp"
57#include "World.hpp"
58
59using namespace MoleCuilder;
60
61// and construct the stuff
62#include "FitCompoundPotentialAction.def"
63#include "Action_impl_pre.hpp"
64/** =========== define the function ====================== */
65
66ActionState::ptr PotentialFitCompoundPotentialAction::performCall() {
67 // fragment specifies the homology fragment to use
68 SerializablePotential::ParticleTypes_t fragmentnumbers =
69 PotentialTrainer::getNumbersFromElements(params.fragment.get());
70
71 // either charges and a potential is specified or a file
72 if (boost::filesystem::exists(params.potential_file.get())) {
73 std::ifstream returnstream(params.potential_file.get().string().c_str());
74 if (returnstream.good()) {
75 try {
76 PotentialDeserializer deserialize(returnstream);
77 deserialize();
78 } catch (SerializablePotentialMissingValueException &e) {
79 if (const std::string *key = boost::get_error_info<SerializablePotentialKey>(e))
80 STATUS("Missing value when parsing information for potential "+*key+".");
81 else
82 STATUS("Missing value parsing information for potential with unknown key.");
83 return Action::failure;
84 } catch (SerializablePotentialIllegalKeyException &e) {
85 if (const std::string *key = boost::get_error_info<SerializablePotentialKey>(e))
86 STATUS("Illegal key parsing information for potential "+*key+".");
87 else
88 STATUS("Illegal key parsing information for potential with unknown key.");
89 return Action::failure;
90 }
91 } else {
92 STATUS("Failed to parse from "+params.potential_file.get().string()+".");
93 return Action::failure;
94 }
95 returnstream.close();
96
97 LOG(0, "STATUS: I'm training now a set of potentials parsed from "
98 << params.potential_file.get().string() << " on a fragment "
99 << fragmentnumbers << " on data from World's homologies.");
100
101 } else {
102 STATUS("No existing potential file given!");
103 return Action::failure;
104 }
105
106 // parse homologies into container
107 HomologyContainer &homologies = World::getInstance().getHomologies();
108
109 // first we try to look into the HomologyContainer
110 LOG(1, "INFO: Listing all present homologies ...");
111 for (HomologyContainer::container_t::const_iterator iter =
112 homologies.begin(); iter != homologies.end(); ++iter) {
113 LOG(1, "INFO: graph " << iter->first
114 << " has Fragment " << iter->second.fragment
115 << ", associated energy " << iter->second.energy
116 << ", and sampled grid integral " << iter->second.charge_distribution.integral()
117 << ".");
118 }
119
120 // then we ought to pick the right HomologyGraph ...
121 const HomologyGraph graph =
122 PotentialTrainer::getFirstGraphwithSpecifiedElements(homologies,fragmentnumbers);
123 if (graph != HomologyGraph()) {
124 LOG(1, "First representative graph containing fragment "
125 << fragmentnumbers << " is " << graph << ".");
126 } else {
127 STATUS("Specific fragment "+toString(fragmentnumbers)+" not found in homologies!");
128 return Action::failure;
129 }
130
131 // training
132 PotentialTrainer trainer;
133 const bool status = trainer(
134 homologies,
135 graph,
136 params.training_file.get(),
137 params.threshold.get(),
138 params.best_of_howmany.get());
139 if (!status) {
140 STATUS("No required parameter derivatives for a box constraint minimization known.");
141 return Action::failure;
142 }
143
144 // store the potentials
145 if (!params.potential_file.get().string().empty()) {
146 PotentialTrainer::storePotentials(params.potential_file.get());
147 }
148
149 return Action::success;
150}
151
152ActionState::ptr PotentialFitCompoundPotentialAction::performUndo(ActionState::ptr _state) {
153 return Action::success;
154}
155
156ActionState::ptr PotentialFitCompoundPotentialAction::performRedo(ActionState::ptr _state){
157 return Action::success;
158}
159
160bool PotentialFitCompoundPotentialAction::canUndo() {
161 return false;
162}
163
164bool PotentialFitCompoundPotentialAction::shouldUndo() {
165 return false;
166}
167/** =========== end of function ====================== */
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