ProSHADE  0.7.6.6 (JUL 2022)
Protein Shape Detection
ProSHADE_misc.cpp
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1 
22 //==================================================== ProSHADE
23 #include "ProSHADE_misc.hpp"
24 
33 void ProSHADE_internal_misc::addToStringVector ( std::vector < std::string >* vecToAddTo, std::string elementToAdd )
34 {
35  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
36 #if __cplusplus >= 201103L
37  vecToAddTo->emplace_back ( elementToAdd );
38 #else
39  vecToAddTo->push_back ( elementToAdd );
40 #endif
41 
42  //================================================ Done
43  return ;
44 
45 }
46 
55 void ProSHADE_internal_misc::addToSingleVector ( std::vector < proshade_single >* vecToAddTo, proshade_single elementToAdd )
56 {
57  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
58 #if __cplusplus >= 201103L
59  vecToAddTo->emplace_back ( elementToAdd );
60 #else
61  vecToAddTo->push_back ( elementToAdd );
62 #endif
63 
64  //================================================ Done
65  return ;
66 
67 }
68 
77 void ProSHADE_internal_misc::addToDoubleVector ( std::vector < proshade_double >* vecToAddTo, proshade_double elementToAdd )
78 {
79  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
80 #if __cplusplus >= 201103L
81  vecToAddTo->emplace_back ( elementToAdd );
82 #else
83  vecToAddTo->push_back ( elementToAdd );
84 #endif
85 
86  //================================================ Done
87  return ;
88 
89 }
90 
99 void ProSHADE_internal_misc::addToUnsignVector ( std::vector < proshade_unsign >* vecToAddTo, proshade_unsign elementToAdd )
100 {
101  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
102 #if __cplusplus >= 201103L
103  vecToAddTo->emplace_back ( elementToAdd );
104 #else
105  vecToAddTo->push_back ( elementToAdd );
106 #endif
107 
108  //================================================ Done
109  return ;
110 
111 }
112 
121 void ProSHADE_internal_misc::addToSignedVector ( std::vector < proshade_signed >* vecToAddTo, proshade_signed elementToAdd )
122 {
123  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
124 #if __cplusplus >= 201103L
125  vecToAddTo->emplace_back ( elementToAdd );
126 #else
127  vecToAddTo->push_back ( elementToAdd );
128 #endif
129 
130  //================================================ Done
131  return ;
132 
133 }
134 
143 void ProSHADE_internal_misc::addToDblPtrVector ( std::vector < proshade_double* >* vecToAddTo, proshade_double* elementToAdd )
144 {
145  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
146 #if __cplusplus >= 201103L
147  vecToAddTo->emplace_back ( elementToAdd );
148 #else
149  vecToAddTo->push_back ( elementToAdd );
150 #endif
151 
152  //================================================ Done
153  return ;
154 
155 }
156 
166 void ProSHADE_internal_misc::addToSigPtrVector ( std::vector < proshade_signed* >* vecToAddTo, proshade_signed* elementToAdd )
167 {
168  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
169 #if __cplusplus >= 201103L
170  vecToAddTo->emplace_back ( elementToAdd );
171 #else
172  vecToAddTo->push_back ( elementToAdd );
173 #endif
174 
175  //================================================ Done
176  return ;
177 
178 }
179 
189 void ProSHADE_internal_misc::addToUnsPtrVector ( std::vector < proshade_unsign* >* vecToAddTo, proshade_unsign* elementToAdd )
190 {
191  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
192 #if __cplusplus >= 201103L
193  vecToAddTo->emplace_back ( elementToAdd );
194 #else
195  vecToAddTo->push_back ( elementToAdd );
196 #endif
197 
198  //================================================ Done
199  return ;
200 
201 }
202 
211 void ProSHADE_internal_misc::addToUnsignVectorVector ( std::vector < std::vector < proshade_unsign > >* vecToAddTo, std::vector < proshade_unsign > elementToAdd )
212 {
213  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
214 #if __cplusplus >= 201103L
215  vecToAddTo->emplace_back ( elementToAdd );
216 #else
217  vecToAddTo->push_back ( elementToAdd );
218 #endif
219 
220  //================================================ Done
221  return ;
222 
223 }
224 
233 void ProSHADE_internal_misc::addToDoubleVectorVector ( std::vector < std::vector < proshade_double > >* vecToAddTo, std::vector < proshade_double > elementToAdd )
234 {
235  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
236 #if __cplusplus >= 201103L
237  vecToAddTo->emplace_back ( elementToAdd );
238 #else
239  vecToAddTo->push_back ( elementToAdd );
240 #endif
241 
242  //================================================ Done
243  return ;
244 
245 }
246 
255 void ProSHADE_internal_misc::addToDblPtrVectorVector ( std::vector < std::vector < proshade_double* > >* vecToAddTo, std::vector < proshade_double* > elementToAdd )
256 {
257  //================================================ Based on the compiler C++11 support, use the correct vector addition function.
258 #if __cplusplus >= 201103L
259  vecToAddTo->emplace_back ( elementToAdd );
260 #else
261  vecToAddTo->push_back ( elementToAdd );
262 #endif
263 
264  //================================================ Done
265  return ;
266 
267 }
268 
275 bool ProSHADE_internal_misc::sortSymHlp ( const proshade_double* a, const proshade_double* b )
276 {
277  //================================================ Compare
278  return ( a[5] < b[5] );
279 
280 }
281 
288 bool ProSHADE_internal_misc::sortSymHlpInv ( const proshade_double* a, const proshade_double* b )
289 {
290  //================================================ Compare
291  return ( a[5] > b[5] );
292 
293 }
294 
301 bool ProSHADE_internal_misc::sortSymFSCHlp ( const proshade_double* a, const proshade_double* b )
302 {
303  //================================================ Compare
304  return ( a[6] > b[6] );
305 
306 }
307 
314 bool ProSHADE_internal_misc::sortSymFSCHlpInv ( const proshade_double* a, const proshade_double* b )
315 {
316  //================================================ Compare
317  return ( a[6] > b[6] );
318 
319 }
320 
327 bool ProSHADE_internal_misc::sortTSymByPeak ( const std::vector< proshade_double* > a, const std::vector< proshade_double* > b )
328 {
329  //================================================ If one is less or more than 31, it is wrong
330  if ( a.size() != 7 ) { return ( false ); }
331  if ( b.size() != 7 ) { return ( true ); }
332 
333  //================================================ Find the sums
334  proshade_double aSum = 0.0, bSum = 0.0;
335  for ( size_t it = 0; it < 7; it++ )
336  {
337  aSum += a.at(it)[5];
338  bSum += b.at(it)[5];
339  }
340 
341  //================================================ Decide
342  return ( aSum > bSum );
343 
344 }
345 
352 bool ProSHADE_internal_misc::sortOSymByPeak ( const std::vector< proshade_double* > a, const std::vector< proshade_double* > b )
353 {
354  //================================================ If one is less or more than 31, it is wrong
355  if ( a.size() != 13 ) { return ( false ); }
356  if ( b.size() != 13 ) { return ( true ); }
357 
358  //================================================ Find the sums
359  proshade_double aSum = 0.0, bSum = 0.0;
360  for ( size_t it = 0; it < 13; it++ )
361  {
362  aSum += a.at(it)[5];
363  bSum += b.at(it)[5];
364  }
365 
366  //================================================ Decide
367  return ( aSum > bSum );
368 
369 }
370 
377 bool ProSHADE_internal_misc::sortISymByPeak ( const std::vector< proshade_double* > a, const std::vector< proshade_double* > b )
378 {
379  //================================================ If one is less or more than 31, it is wrong
380  if ( a.size() != 31 ) { return ( false ); }
381  if ( b.size() != 31 ) { return ( true ); }
382 
383  //================================================ Find the sums
384  proshade_double aSum = 0.0, bSum = 0.0;
385  for ( size_t it = 0; it < 31; it++ )
386  {
387  aSum += a.at(it)[5];
388  bSum += b.at(it)[5];
389  }
390 
391  //================================================ Decide
392  return ( aSum > bSum );
393 
394 }
395 
402 bool ProSHADE_internal_misc::sortDSymHlpInv ( const proshade_double* a, const proshade_double* b )
403 {
404  //================================================ Get weighted averages
405  proshade_double aScore = ( ( a[0] * a[5] ) + ( a[6] * a[11] ) ) / ( a[0] + a[6] );
406  proshade_double bScore = ( ( b[0] * b[5] ) + ( b[6] * b[11] ) ) / ( b[0] + b[6] );
407 
408  //================================================ Compare
409  return ( aScore > bScore );
410 
411 }
412 
419 bool ProSHADE_internal_misc::sortSymInvFoldHlp ( const proshade_double* a, const proshade_double* b )
420 {
421  //================================================ Compare
422  return ( a[0] > b[0] );
423 
424 }
425 
433 void ProSHADE_internal_misc::deepCopyAxisToDblPtrVector ( std::vector< proshade_double* >* dblPtrVec, proshade_double* axis )
434 {
435  //================================================ Allocate new memory
436  proshade_double* symAx = new proshade_double[7];
437 
438  //================================================ Check memory allocation
439  ProSHADE_internal_misc::checkMemoryAllocation ( symAx, __FILE__, __LINE__, __func__ );
440 
441  //================================================ Copy the 6 values
442  symAx[0] = axis[0];
443  symAx[1] = axis[1];
444  symAx[2] = axis[2];
445  symAx[3] = axis[3];
446  symAx[4] = axis[4];
447  symAx[5] = axis[5];
448  symAx[6] = axis[6];
449 
450  //================================================ Save
451  ProSHADE_internal_misc::addToDblPtrVector ( dblPtrVec, symAx );
452 
453  //================================================ Done
454  return ;
455 
456 }
457 
470 void ProSHADE_internal_misc::deepCopyBoundsSigPtrVector ( std::vector < proshade_signed* >* sigPtrVec, proshade_signed* xFrom, proshade_signed* xTo, proshade_signed* yFrom, proshade_signed* yTo, proshade_signed* zFrom, proshade_signed* zTo )
471 {
472  //================================================ Allocate new memory
473  proshade_signed* bounds = nullptr;
474  bounds = new proshade_signed[6];
475 
476  //================================================ Check memory allocation
477  ProSHADE_internal_misc::checkMemoryAllocation ( bounds, __FILE__, __LINE__, __func__ );
478 
479  //================================================ Copy the 6 values
480  bounds[0] = *xFrom;
481  bounds[1] = *xTo;
482  bounds[2] = *yFrom;
483  bounds[3] = *yTo;
484  bounds[4] = *zFrom;
485  bounds[5] = *zTo;
486 
487  //================================================ Save
488  ProSHADE_internal_misc::addToSigPtrVector ( sigPtrVec, bounds );
489 
490  //================================================ Done
491  return ;
492 
493 }
ProSHADE_internal_misc::addToDblPtrVectorVector
void addToDblPtrVectorVector(std::vector< std::vector< proshade_double * > > *vecToAddTo, std::vector< proshade_double * > elementToAdd)
Adds the element to the vector of vectors of double pointers.
Definition: ProSHADE_misc.cpp:255
ProSHADE_internal_misc::sortSymInvFoldHlp
bool sortSymInvFoldHlp(const proshade_double *a, const proshade_double *b)
This function compares two arrays of two based on the first number, sorting highest first.
Definition: ProSHADE_misc.cpp:419
ProSHADE_internal_misc::addToDblPtrVector
void addToDblPtrVector(std::vector< proshade_double * > *vecToAddTo, proshade_double *elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:143
ProSHADE_internal_misc::sortSymHlp
bool sortSymHlp(const proshade_double *a, const proshade_double *b)
This function compares two arrays of two based on the fifth number, sorting lowest first.
Definition: ProSHADE_misc.cpp:275
ProSHADE_internal_misc::sortSymFSCHlp
bool sortSymFSCHlp(const proshade_double *a, const proshade_double *b)
This function compares two arrays of two based on the sixth number, sorting highest first.
Definition: ProSHADE_misc.cpp:301
ProSHADE_internal_misc::addToUnsignVectorVector
void addToUnsignVectorVector(std::vector< std::vector< proshade_unsign > > *vecToAddTo, std::vector< proshade_unsign > elementToAdd)
Adds the element to the vector of vectors.
Definition: ProSHADE_misc.cpp:211
ProSHADE_misc.hpp
This header file declares all miscellaneous functions.
ProSHADE_internal_misc::addToDoubleVector
void addToDoubleVector(std::vector< proshade_double > *vecToAddTo, proshade_double elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:77
ProSHADE_internal_misc::addToSigPtrVector
void addToSigPtrVector(std::vector< proshade_signed * > *vecToAddTo, proshade_signed *elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:166
ProSHADE_internal_misc::addToSignedVector
void addToSignedVector(std::vector< proshade_signed > *vecToAddTo, proshade_signed elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:121
ProSHADE_internal_misc::sortOSymByPeak
bool sortOSymByPeak(const std::vector< proshade_double * > a, const std::vector< proshade_double * > b)
This function compares two vectors of arrays based on the sum of the fifth column,...
Definition: ProSHADE_misc.cpp:352
ProSHADE_internal_misc::sortDSymHlpInv
bool sortDSymHlpInv(const proshade_double *a, const proshade_double *b)
This function compares two arrays of the ProSHADE dihedral symmetry list based on combination of axes...
Definition: ProSHADE_misc.cpp:402
ProSHADE_internal_misc::deepCopyAxisToDblPtrVector
void deepCopyAxisToDblPtrVector(std::vector< proshade_double * > *dblPtrVec, proshade_double *axis)
Does a deep copy of a double array to a vector of double arrays.
Definition: ProSHADE_misc.cpp:433
ProSHADE_internal_misc::sortISymByPeak
bool sortISymByPeak(const std::vector< proshade_double * > a, const std::vector< proshade_double * > b)
This function compares two vectors of arrays based on the sum of the fifth column,...
Definition: ProSHADE_misc.cpp:377
ProSHADE_internal_misc::checkMemoryAllocation
void checkMemoryAllocation(chVar checkVar, std::string fileP, unsigned int lineP, std::string funcP, std::string infoP="This error may occurs when ProSHADE requests memory to be\n : allocated to it and this operation fails. This could\n : happen when not enough memory is available, either due to\n : other processes using a lot of memory, or when the machine\n : does not have sufficient memory available. Re-run to see\n : if this problem persists.")
Checks if memory was allocated properly.
Definition: ProSHADE_misc.hpp:73
ProSHADE_internal_misc::addToDoubleVectorVector
void addToDoubleVectorVector(std::vector< std::vector< proshade_double > > *vecToAddTo, std::vector< proshade_double > elementToAdd)
Adds the element to the vector of vectors.
Definition: ProSHADE_misc.cpp:233
ProSHADE_internal_misc::sortTSymByPeak
bool sortTSymByPeak(const std::vector< proshade_double * > a, const std::vector< proshade_double * > b)
This function compares two vectors of arrays based on the sum of the fifth column,...
Definition: ProSHADE_misc.cpp:327
ProSHADE_internal_misc::addToUnsignVector
void addToUnsignVector(std::vector< proshade_unsign > *vecToAddTo, proshade_unsign elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:99
ProSHADE_internal_misc::addToSingleVector
void addToSingleVector(std::vector< proshade_single > *vecToAddTo, proshade_single elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:55
ProSHADE_internal_misc::sortSymFSCHlpInv
bool sortSymFSCHlpInv(const proshade_double *a, const proshade_double *b)
This function compares two arrays of two based on the sixth number, sorting highest first.
Definition: ProSHADE_misc.cpp:314
ProSHADE_internal_misc::addToUnsPtrVector
void addToUnsPtrVector(std::vector< proshade_unsign * > *vecToAddTo, proshade_unsign *elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:189
ProSHADE_internal_misc::sortSymHlpInv
bool sortSymHlpInv(const proshade_double *a, const proshade_double *b)
This function compares two arrays of two based on the fifth number, sorting highest first.
Definition: ProSHADE_misc.cpp:288
ProSHADE_internal_misc::addToStringVector
void addToStringVector(std::vector< std::string > *vecToAddTo, std::string elementToAdd)
Adds the element to the vector.
Definition: ProSHADE_misc.cpp:33
ProSHADE_internal_misc::deepCopyBoundsSigPtrVector
void deepCopyBoundsSigPtrVector(std::vector< proshade_signed * > *sigPtrVec, proshade_signed *xFrom, proshade_signed *xTo, proshade_signed *yFrom, proshade_signed *yTo, proshade_signed *zFrom, proshade_signed *zTo)
Does a deep copy of a signed int array to a vector of signed int arrays.
Definition: ProSHADE_misc.cpp:470