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ProSHADE
0.7.6.6 (JUL 2022)
Protein Shape Detection
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Go to the documentation of this file.
36 #if __cplusplus >= 201103L
37 vecToAddTo->emplace_back ( elementToAdd );
39 vecToAddTo->push_back ( elementToAdd );
58 #if __cplusplus >= 201103L
59 vecToAddTo->emplace_back ( elementToAdd );
61 vecToAddTo->push_back ( elementToAdd );
80 #if __cplusplus >= 201103L
81 vecToAddTo->emplace_back ( elementToAdd );
83 vecToAddTo->push_back ( elementToAdd );
102 #if __cplusplus >= 201103L
103 vecToAddTo->emplace_back ( elementToAdd );
105 vecToAddTo->push_back ( elementToAdd );
124 #if __cplusplus >= 201103L
125 vecToAddTo->emplace_back ( elementToAdd );
127 vecToAddTo->push_back ( elementToAdd );
146 #if __cplusplus >= 201103L
147 vecToAddTo->emplace_back ( elementToAdd );
149 vecToAddTo->push_back ( elementToAdd );
169 #if __cplusplus >= 201103L
170 vecToAddTo->emplace_back ( elementToAdd );
172 vecToAddTo->push_back ( elementToAdd );
192 #if __cplusplus >= 201103L
193 vecToAddTo->emplace_back ( elementToAdd );
195 vecToAddTo->push_back ( elementToAdd );
214 #if __cplusplus >= 201103L
215 vecToAddTo->emplace_back ( elementToAdd );
217 vecToAddTo->push_back ( elementToAdd );
236 #if __cplusplus >= 201103L
237 vecToAddTo->emplace_back ( elementToAdd );
239 vecToAddTo->push_back ( elementToAdd );
258 #if __cplusplus >= 201103L
259 vecToAddTo->emplace_back ( elementToAdd );
261 vecToAddTo->push_back ( elementToAdd );
278 return ( a[5] < b[5] );
291 return ( a[5] > b[5] );
304 return ( a[6] > b[6] );
317 return ( a[6] > b[6] );
330 if ( a.size() != 7 ) {
return (
false ); }
331 if ( b.size() != 7 ) {
return (
true ); }
334 proshade_double aSum = 0.0, bSum = 0.0;
335 for (
size_t it = 0; it < 7; it++ )
342 return ( aSum > bSum );
355 if ( a.size() != 13 ) {
return (
false ); }
356 if ( b.size() != 13 ) {
return (
true ); }
359 proshade_double aSum = 0.0, bSum = 0.0;
360 for (
size_t it = 0; it < 13; it++ )
367 return ( aSum > bSum );
380 if ( a.size() != 31 ) {
return (
false ); }
381 if ( b.size() != 31 ) {
return (
true ); }
384 proshade_double aSum = 0.0, bSum = 0.0;
385 for (
size_t it = 0; it < 31; it++ )
392 return ( aSum > bSum );
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] );
409 return ( aScore > bScore );
422 return ( a[0] > b[0] );
436 proshade_double* symAx =
new proshade_double[7];
473 proshade_signed* bounds =
nullptr;
474 bounds =
new proshade_signed[6];
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.
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.
void addToDblPtrVector(std::vector< proshade_double * > *vecToAddTo, proshade_double *elementToAdd)
Adds the element to the vector.
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.
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.
void addToUnsignVectorVector(std::vector< std::vector< proshade_unsign > > *vecToAddTo, std::vector< proshade_unsign > elementToAdd)
Adds the element to the vector of vectors.
This header file declares all miscellaneous functions.
void addToDoubleVector(std::vector< proshade_double > *vecToAddTo, proshade_double elementToAdd)
Adds the element to the vector.
void addToSigPtrVector(std::vector< proshade_signed * > *vecToAddTo, proshade_signed *elementToAdd)
Adds the element to the vector.
void addToSignedVector(std::vector< proshade_signed > *vecToAddTo, proshade_signed elementToAdd)
Adds the element to the vector.
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,...
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...
void deepCopyAxisToDblPtrVector(std::vector< proshade_double * > *dblPtrVec, proshade_double *axis)
Does a deep copy of a double array to a vector of double arrays.
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,...
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.
void addToDoubleVectorVector(std::vector< std::vector< proshade_double > > *vecToAddTo, std::vector< proshade_double > elementToAdd)
Adds the element to the vector of vectors.
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,...
void addToUnsignVector(std::vector< proshade_unsign > *vecToAddTo, proshade_unsign elementToAdd)
Adds the element to the vector.
void addToSingleVector(std::vector< proshade_single > *vecToAddTo, proshade_single elementToAdd)
Adds the element to the vector.
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.
void addToUnsPtrVector(std::vector< proshade_unsign * > *vecToAddTo, proshade_unsign *elementToAdd)
Adds the element to the vector.
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.
void addToStringVector(std::vector< std::string > *vecToAddTo, std::string elementToAdd)
Adds the element to the vector.
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.