source: src/Parser/TremoloAtomInfoContainer.cpp@ 9eed14

ForceAnnealing_goodresults ForceAnnealing_tocheck
Last change on this file since 9eed14 was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 5.0 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. 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 * TremoloAtomInfoContainer.cpp
25 *
26 * Created on: Dec 7, 2010
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/toString.hpp"
38
39#include <iostream>
40
41#include "TremoloAtomInfoContainer.hpp"
42
43
44TremoloAtomInfoContainer::TremoloAtomInfoContainer() :
45 F("0"),
46 stress("0"),
47 imprData("-"),
48 GroupMeasureTypeNo("0"),
49 type("-"),
50 extType("-"),
51 name("-"),
52 resName("-"),
53 chainID("0"),
54 resSeq("0"),
55 occupancy("0"),
56 tempFactor("0"),
57 segID("0"),
58 Charge("0"),
59 charge("0"),
60 GrpTypeNo("0"),
61 torsion("-"),
62 neighbors(std::vector<int>(0, 5)),
63 neighbors_processed(false)
64{}
65
66void TremoloAtomInfoContainer::set(TremoloKey::atomDataKey key, std::string value) {
67 switch (key) {
68 case TremoloKey::F :
69 F = value;
70 break;
71 case TremoloKey::stress :
72 stress = value;
73 break;
74 case TremoloKey::imprData :
75 imprData = value;
76 break;
77 case TremoloKey::GroupMeasureTypeNo :
78 GroupMeasureTypeNo = value;
79 break;
80 case TremoloKey::type :
81 type = value;
82 break;
83 case TremoloKey::extType :
84 extType = value;
85 break;
86 case TremoloKey::name :
87 name = value;
88 break;
89 case TremoloKey::resName :
90 resName = value;
91 break;
92 case TremoloKey::chainID :
93 chainID = value;
94 break;
95 case TremoloKey::resSeq :
96 resSeq = value;
97 break;
98 case TremoloKey::occupancy :
99 occupancy = value;
100 break;
101 case TremoloKey::tempFactor :
102 tempFactor = value;
103 break;
104 case TremoloKey::segID :
105 segID = value;
106 break;
107 case TremoloKey::Charge :
108 Charge = value;
109 break;
110 case TremoloKey::charge :
111 charge = value;
112 break;
113 case TremoloKey::GrpTypeNo :
114 GrpTypeNo = value;
115 break;
116 case TremoloKey::torsion :
117 torsion = value;
118 break;
119 case TremoloKey::noKey :
120 break;
121 default :
122 std::cout << "Unknown key: " << key << ", value: " << value << std::endl;
123 break;
124 }
125}
126
127std::string TremoloAtomInfoContainer::get(TremoloKey::atomDataKey key) const
128{
129 switch (key) {
130 case TremoloKey::F :
131 return F;
132 case TremoloKey::stress :
133 return stress;
134 case TremoloKey::imprData :
135 return imprData;
136 case TremoloKey::GroupMeasureTypeNo :
137 return GroupMeasureTypeNo;
138 case TremoloKey::type :
139 return type;
140 case TremoloKey::extType :
141 return extType;
142 case TremoloKey::name :
143 return name;
144 case TremoloKey::resName :
145 return resName;
146 case TremoloKey::chainID :
147 return chainID;
148 case TremoloKey::resSeq :
149 return resSeq;
150 case TremoloKey::occupancy :
151 return occupancy;
152 case TremoloKey::tempFactor :
153 return tempFactor;
154 case TremoloKey::segID :
155 return segID;
156 case TremoloKey::Charge :
157 return Charge;
158 case TremoloKey::charge :
159 return charge;
160 case TremoloKey::GrpTypeNo :
161 return GrpTypeNo;
162 case TremoloKey::torsion :
163 return torsion;
164 case TremoloKey::noKey :
165 return std::string("noKey"); // warning string
166 default :
167 std::cout << "Unknown key: " << key << std::endl;
168 return "";
169 }
170}
171
172std::ostream& operator<<(std::ostream& out, const TremoloAtomInfoContainer& info)
173{
174 out << info.get(TremoloKey::F) << "\t";
175 out << info.get(TremoloKey::stress) << "\t";
176 out << info.get(TremoloKey::imprData) << "\t";
177 out << info.get(TremoloKey::GroupMeasureTypeNo) << "\t";
178 out << info.get(TremoloKey::type) << "\t";
179 out << info.get(TremoloKey::extType) << "\t";
180 out << info.get(TremoloKey::name) << "\t";
181 out << info.get(TremoloKey::resName) << "\t";
182 out << info.get(TremoloKey::chainID) << "\t";
183 out << info.get(TremoloKey::resSeq) << "\t";
184 out << info.get(TremoloKey::occupancy) << "\t";
185 out << info.get(TremoloKey::tempFactor) << "\t";
186 out << info.get(TremoloKey::segID) << "\t";
187 out << info.get(TremoloKey::Charge) << "\t";
188 out << info.get(TremoloKey::charge) << "\t";
189 out << info.get(TremoloKey::GrpTypeNo) << "\t";
190 out << info.get(TremoloKey::torsion) << "\t";
191 out << info.neighbors << "\t";
192 out << info.neighbors_processed;
193
194 return out;
195}
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