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ProSHADE
0.7.5.1 (JAN 2021)
Protein Shape Detection
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This is the source file containing internal data representation and manipulation structures and functions. More...
Go to the source code of this file.
Functions | |
void | axesToGroupTypeSanityCheck (proshade_unsign requiredAxes, proshade_unsign obtainedAxes, std::string groupType) |
This function checks that the required and obtained numbers of axes are correct, printing error if they are not. More... | |
void | prependIdentity (std::vector< std::vector< proshade_double > > *vecToPrepend) |
This function adds identity matrix as the first element of the vector of vectors of doubles. More... | |
bool | checkElementAlreadyExists (std::vector< std::vector< proshade_double > > *elements, std::vector< proshade_double > *elem, proshade_double matrixTolerance) |
This function checks if the element list already contains a given matrix. More... | |
bool | checkElementsFormGroup (std::vector< std::vector< proshade_double > > *elements, proshade_double matrixTolerance) |
This function checks if all group element products produce another group element. More... | |
This is the source file containing internal data representation and manipulation structures and functions.
This source file contains the ProSHADE_data class definitions as well as the code for simple manipulations with the data (more complex manipulations are done in dedicated source files) and caller functions for the more complex manipulations. The class described here is how ProSHADE stores the structural data internally; however, the user should not need to access any of this code manually, as changes to this structure may have large consequences unforseen by the user.
Copyright by Michal Tykac and individual contributors. All rights reserved.
Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: 1) Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. 2) Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. 3) Neither the name of Michal Tykac nor the names of this code's contributors may be used to endorse or promote products derived from this software without specific prior written permission.
This software is provided by the copyright holders and contributors "as is" and any express or implied warranties, including, but not limitted to, the implied warranties of merchantibility and fitness for a particular purpose are disclaimed. In no event shall the copyright owner or the contributors be liable for any direct, indirect, incidental, special, exemplary, or consequential damages (including, but not limitted to, procurement of substitute goods or services, loss of use, data or profits, or business interuption) however caused and on any theory of liability, whether in contract, strict liability or tort (including negligence or otherwise) arising in any way out of the use of this software, even if advised of the possibility of such damage.
Definition in file ProSHADE_data.cpp.
void axesToGroupTypeSanityCheck | ( | proshade_unsign | requiredAxes, |
proshade_unsign | obtainedAxes, | ||
std::string | groupType | ||
) |
This function checks that the required and obtained numbers of axes are correct, printing error if they are not.
[in] | requiredAxes | Number of axes that are required by the symmetry type. |
[in] | obtainedAxes | Number of axes given. |
[in] | groupType | A string specifying for which symmetry type the group elements are to be computed. |
Definition at line 2371 of file ProSHADE_data.cpp.
bool checkElementAlreadyExists | ( | std::vector< std::vector< proshade_double > > * | elements, |
std::vector< proshade_double > * | elem, | ||
proshade_double | matrixTolerance | ||
) |
This function checks if the element list already contains a given matrix.
[in] | elements | Vector containing all group elements. |
[in] | elem | A single element which should already be in the list. |
[in] | matrixTolerance | The maximum allowed trace error on rotation matrices to be still considered the same. |
[out] | elementFound | A boolean value stating if the element was found int the elements list or not. |
Definition at line 2419 of file ProSHADE_data.cpp.
bool checkElementsFormGroup | ( | std::vector< std::vector< proshade_double > > * | elements, |
proshade_double | matrixTolerance | ||
) |
This function checks if all group element products produce another group element.
[in] | elements | Vector containing all group elements. |
[in] | matrixTolerance | The maximum trace error for the matrices to be still considered the same. |
[out] | isGroup | A boolean value stating if all group element products for another group element. |
Definition at line 2445 of file ProSHADE_data.cpp.
void prependIdentity | ( | std::vector< std::vector< proshade_double > > * | vecToPrepend | ) |
This function adds identity matrix as the first element of the vector of vectors of doubles.
[in] | vecToPrepend | Vector to which the identity element should be prepended to. |
Definition at line 2390 of file ProSHADE_data.cpp.