File: calcOptions.cpp

package info (click to toggle)
massxpert 2.3.6-1squeeze1
  • links: PTS, VCS
  • area: main
  • in suites: squeeze
  • size: 20,736 kB
  • ctags: 3,541
  • sloc: cpp: 44,108; xml: 7,381; sh: 604; makefile: 108; ansic: 7
file content (336 lines) | stat: -rw-r--r-- 7,609 bytes parent folder | download | duplicates (4)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
/* massXpert - the true massist's program.

   Copyright(C) 2006,2007 Filippo Rusconi

   http://www.massxpert.org/massXpert

   This file is part of the massXpert project.

   The massxpert project is the successor to the "GNU polyxmass"
   project that is an official GNU project package(see
   www.gnu.org). The massXpert project is not endorsed by the GNU
   project, although it is released ---in its entirety--- under the
   GNU General Public License. A huge part of the code in massXpert
   is actually a C++ rewrite of code in GNU polyxmass. As such
   massXpert was started at the Centre National de la Recherche
   Scientifique(FRANCE), that granted me the formal authorization to
   publish it under this Free Software License.

   This software is free software; you can redistribute it and/or
   modify it under the terms of the GNU  General Public
   License version 3, as published by the Free Software Foundation.
   

   This software is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
   General Public License for more details.

   You should have received a copy of the GNU General Public License
   along with this software; if not, write to the

   Free Software Foundation, Inc.,

   51 Franklin St, Fifth Floor, Boston, MA 02110-1301, USA.
*/


/////////////////////// Qt includes
#include <QChar>
#include <QDebug>
#include <QString>


/////////////////////// Local includes
#include "calcOptions.hpp"


namespace massXpert
{

  //! Constructs a calculation options object.
  CalcOptions::CalcOptions()
  {
    m_deepCalculation = false;
    m_massType = MXT_MASS_BOTH;
    m_capping = MXT_CAP_BOTH;
    m_monomerEntities = MXT_MONOMER_CHEMENT_NONE;
    m_polymerEntities = MXT_POLYMER_CHEMENT_NONE;
  }


  //! Constructs a calculation options object.
  CalcOptions::CalcOptions(bool deepCalculation,
			    int massType,
			    int capping,
			    int monomerEntities,
			    int polymerEntities)
    : m_deepCalculation(deepCalculation),
      m_massType(massType),
      m_capping(capping),
      m_monomerEntities(monomerEntities),
      m_polymerEntities(polymerEntities)
  {
  }


  //! Constructs a calculation options object.
  CalcOptions::CalcOptions(const CalcOptions &other)
    : m_deepCalculation(other.m_deepCalculation),
      m_coordinateList(other.m_coordinateList),
      m_massType(other.m_massType),
      m_capping(other.m_capping),
      m_monomerEntities(other.m_monomerEntities),
      m_polymerEntities(other.m_polymerEntities),
      m_selectionType(other.m_selectionType)
  {
  }


  //! Destroys the calculation options object.
  CalcOptions::~CalcOptions()
  {
    // Free all the coordinates from the list.
    while(!m_coordinateList.isEmpty())
      delete(m_coordinateList.takeFirst());
  }
  

  //! Modifies \p other to be identical to \p this.
  /*!  \param other calculation options instance.
   */
  void 
  CalcOptions::clone(CalcOptions *other) const
  {
    Q_ASSERT(other != 0);
  
    other->m_deepCalculation = m_deepCalculation;
    other->m_massType = m_massType;
    other->m_capping = m_capping;
    other->m_monomerEntities = m_monomerEntities;
    other->m_polymerEntities = m_polymerEntities;
    
    other->m_coordinateList.empty();
    other->setCoordinateList(m_coordinateList);

    other->setSelectionType (m_selectionType);
  }


  //! Modifies \p this  to be identical to \p other.
  /*!  \param other calculation options instance to be used as a mold.
   */
  void 
  CalcOptions::mold(const CalcOptions &other)
  {
    if (&other == this)
      return;
  
    m_deepCalculation = other.m_deepCalculation;
    m_massType = other.m_massType;
    m_capping = other.m_capping;
    m_monomerEntities = other.m_monomerEntities;
    m_polymerEntities = other.m_polymerEntities;  

    m_coordinateList.empty();
    setCoordinateList(other.m_coordinateList);

    setSelectionType(other.m_selectionType);
  }

  

  //! Assigns other to \p this calculation options instance.
  /*! \param other calculation options instance used as the mold to set
    values to \p this instance.
  
    \return a reference to \p this calculation options instance.
  */
  CalcOptions & 
  CalcOptions::operator =(const CalcOptions &other)
  {
    if (&other != this)
      mold(other);
  
    return *this;
  }


  //! Sets if the calculation is deep.
  /*!  A deep calculation is a calculation that involves the
    recalculation of the mass of the monomers.

    \param deep true if the calculation must be deep, false otherwise.
  */
  void 
  CalcOptions::setDeepCalculation(bool deep)
  {
    m_deepCalculation = deep;
  }


  //! Returns if the calculation is deep.
  /*!  A deep calculation is a calculation that involves the
    recalculation of the mass of the monomers.

    \return true if the calculation is deep, false otherwise.
  */
  bool 
  CalcOptions::isDeepCalculation() const
  {
    return m_deepCalculation;
  }


  void 
  CalcOptions::setCoordinateList(const Coordinates &coord)
  {
    m_coordinateList.setCoordinates(coord);
  }
  
  
  void 
  CalcOptions::setCoordinateList(const CoordinateList &list)
  {
    m_coordinateList.setCoordinates(list);
  }
  
  
  const CoordinateList & 
  CalcOptions::coordinateList() const
  {
    return m_coordinateList;
  }
  

  //! Sets the mass type.
  /*! 
    \param value New mass type.
  */
  void 
  CalcOptions::setMassType(int value)
  {
    m_massType = value;
  }


  //! Returns the mass type.
  /*! 
    \return the mass type.
  */
  int 
  CalcOptions::massType() const
  {
    return m_massType;
  }

  void 
  CalcOptions::setSelectionType(SelectionType type)
  {
    m_selectionType = type;
  }
  
  
  SelectionType
  CalcOptions::selectionType() const
  {
    return m_selectionType;
  }
  
  


  //! Sets the capping.
  /*! 
    \param value New capping.
  */
  void 
  CalcOptions::setCapping(int value)
  {
    m_capping = value;
  }


  //! Returns the capping.
  /*! 
    \return the capping.
  */
  int 
  CalcOptions::capping() const
  {
    return m_capping;
  }


  //! Sets the monomer entities.
  /*! 
    \param value New monomer entities.
  */
  void 
  CalcOptions::setMonomerEntities(int value)
  {
    m_monomerEntities = value;
  }


  //! Returns the monomer entities.
  /*! 
    \return the monomer entities.
  */
  int 
  CalcOptions::monomerEntities() const
  {
    return m_monomerEntities;
  }


  //! Sets the polymer entities.
  /*! 
    \param value New polymer entities.
  */
  void 
  CalcOptions::setPolymerEntities(int value)
  {
    m_polymerEntities = value;
  }


  //! Returns the polymer entities.
  /*! 
    \return the polymer entities.
  */
  int 
  CalcOptions::polymerEntities() const
  {
    return m_polymerEntities;
  }

  void
  CalcOptions::debugPutStdErr() const
  {
    qDebug() << "\n~~~~~~~~~~~~~~CalcOptions instance:\n" << this
	     << "\n"
	     << "m_deepCalculation:" << m_deepCalculation << "\n"
	     << "m_coordinateList: \n";
    
    for (int iter = 0; iter < m_coordinateList.size(); ++iter)
      {
	Coordinates *coord = m_coordinateList.at(iter);
	qDebug() << "iter:" << iter
		 << "-" 
		 << "[" 
		 << coord->start() 
		 << "-" 
		 << coord->end() 
		 << "]\n";
      }
    
    qDebug() << "m_capping:" << m_capping << "\n"
	     << "m_monomerEntities:" << m_monomerEntities << "\n"
	     << "m_polymerEntities:" << m_polymerEntities << "\n"
	     << "m_selectionType:" << m_selectionType << "\n"
	     << "~~~~~~~~~~~~~~\n";
  }
  

} // namespace massXpert