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ProSHADE
0.7.5.3 (FEB 2021)
Protein Shape Detection
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Go to the documentation of this file.
42 proshade_unsign noStructures;
43 proshade_signed verbose;
46 std::vector < proshade_double > enLevs;
47 std::vector < proshade_double > trSigm;
48 std::vector < proshade_double > rotFun;
51 std::vector< proshade_double* > RecomSymAxes;
52 std::vector < std::vector< proshade_double > > allCSymAxes;
55 std::vector < proshade_signed* > originalBounds;
56 std::vector < proshade_signed* > reboxedBounds;
57 std::vector < proshade_double* > manipulatedMaps;
60 std::vector < proshade_double > eulerAngles;
61 std::vector < proshade_double > coordRotationCentre;
62 std::vector < proshade_double > overlayTranslation;
65 std::string symRecommType;
66 proshade_unsign symRecommFold;
70 void setRecommendedSymmetry ( std::string val );
71 void setRecommendedFold ( proshade_unsign val );
72 void setRecommendedAxis ( proshade_double* sym );
101 std::vector < std::vector< proshade_double > >
getAllCSyms (
void );
106 proshade_double
getMapValue ( proshade_unsign strNo, proshade_unsign mapIndex );
~ProSHADE_run(void)
Destructor for the ProSHADE class.
std::vector< proshade_double > getRotationFunctionVector(void)
This function returns the full rotation function distances vector from the first to all other structu...
std::vector< std::vector< proshade_double > > getAllCSyms(void)
This function returns a all symmetry axes as a vector of vectors of doubles.
proshade_unsign getNoSymmetryAxes(void)
This function returns the number of detected recommended symmetry axes.
std::vector< proshade_double > getEulerAngles(void)
This function returns the vector of Euler angles with best overlay correlation.
proshade_signed getVerbose(void)
This function returns the verbose value.
void getReBoxedMap(ProSHADE_run *run, proshade_unsign strNo, double *reboxMap, int len)
This function returns the re-boxed structure map 1D array for the processed structure.
std::vector< std::string > getSymmetryAxis(proshade_unsign axisNo)
This function returns a single symmetry axis as a vector of strings from the recommended symmetry axe...
This class provides the access point to the library.
proshade_unsign getSymmetryFold(void)
This is the main accessor function for the user to get to know what symmetry fold ProSHADE has detect...
std::vector< proshade_double > getTranslationToOrigin(void)
This function returns the negative values of the position of the rotation centre (the point about whi...
This class stores all the settings and is passed to the executive classes instead of a multitude of p...
std::string getSymmetryType(void)
This is the main accessor function for the user to get to know what symmetry type ProSHADE has detect...
std::vector< proshade_double > getEnergyLevelsVector(void)
This function returns the energy level distances vector from the first to all other structures.
std::vector< proshade_signed > getReBoxedBounds(proshade_unsign strNo)
This function returns a specific structure re-boxed bounds.
ProSHADE_run(ProSHADE_settings *settings)
Contructor for the ProSHADE_run class.
proshade_double getMapValue(proshade_unsign strNo, proshade_unsign mapIndex)
This function returns a single, specific structure map value.
proshade_unsign getNoRecommendedSymmetryAxes(void)
This function returns the number of detected recommended symmetry axes.
This header declares all the taks functions.
std::vector< proshade_double > getOptimalRotMat(void)
This function returns the vector forming rotation matrix (rows first) with best overlay correlation.
std::vector< proshade_signed > getOriginalBounds(proshade_unsign strNo)
This function returns a specific structure original bounds.
std::vector< proshade_double > getTraceSigmaVector(void)
This function returns the trace sigma distances vector from the first to all other structures.
proshade_unsign getNoStructures(void)
This function returns the number of structures used.
std::vector< proshade_double > getOriginToOverlayTranslation(void)
This function returns the translation required to move the structure from origin to optimal overlay.