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ProSHADE
0.7.6.1 (AUG 2021)
Protein Shape Detection
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This namespace contains the structure and functions required for data reading and storing their derivates. More...
Classes | |
class | ProSHADE_data |
This class contains all inputed and derived data for a single structure. More... | |
Functions | |
std::vector< std::vector< proshade_double > > | computeGroupElementsForGroup (proshade_double xAx, proshade_double yAx, proshade_double zAx, proshade_signed fold) |
This function computes the group elements as rotation matrices (except for the identity element) for any cyclic point group given as axis and fold. More... | |
std::vector< std::vector< proshade_double > > | joinElementsFromDifferentGroups (std::vector< std::vector< proshade_double > > *first, std::vector< std::vector< proshade_double > > *second, proshade_double matrixTolerance, bool combine) |
This function joins two group element lists using only unique elements. More... | |
This namespace contains the structure and functions required for data reading and storing their derivates.
The ProSHADE_internal_data namespace contains the data structure. It also has the data derivates storing variables, but it does not provide the computation code except for the forward declarations. The user should not need to access this namespace when using the library.
std::vector< std::vector< proshade_double > > ProSHADE_internal_data::computeGroupElementsForGroup | ( | proshade_double | xAx, |
proshade_double | yAx, | ||
proshade_double | zAx, | ||
proshade_signed | fold | ||
) |
This function computes the group elements as rotation matrices (except for the identity element) for any cyclic point group given as axis and fold.
[in] | xAx | The x-axis element of the axis vector of the point group axis. |
[in] | yAx | The y-axis element of the axis vector of the point group axis. |
[in] | zAx | The z-axis element of the axis vector of the point group axis. |
[in] | fold | The fold of the point group. |
[out] | val | A vector containing vectors of 9 (rotation matrix) for each group element for the requested group, except for the identity element. |
Definition at line 2949 of file ProSHADE_data.cpp.
std::vector< std::vector< proshade_double > > ProSHADE_internal_data::joinElementsFromDifferentGroups | ( | std::vector< std::vector< proshade_double > > * | first, |
std::vector< std::vector< proshade_double > > * | second, | ||
proshade_double | matrixTolerance, | ||
bool | combine | ||
) |
This function joins two group element lists using only unique elements.
[in] | first | Vector of group elements. |
[in] | second | Vector of group elements. |
[in] | matrixTolerance | The maximum trace error for rotation matrices to be still considered the same. |
[in] | combine | Should the element combinations be added as well? |
[out] | ret | A vector of group elements containing all unique elements from both input element groups. |
Definition at line 3102 of file ProSHADE_data.cpp.