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ProSHADE
0.7.6.0 (JUL 2021)
Protein Shape Detection
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Go to the documentation of this file.
26 #ifndef PROSHADE_OVERLAY
27 #define PROSHADE_OVERLAY
40 proshade_double* eulG );
43 proshade_double* trsY, proshade_double* trsZ, proshade_double eulA, proshade_double eulB,
44 proshade_double eulG );
45 void computeBeforeAfterZeroCounts ( proshade_unsign* addXPre, proshade_unsign* addYPre, proshade_unsign* addZPre, proshade_unsign* addXPost,
46 proshade_unsign* addYPost, proshade_unsign* addZPost, proshade_unsign xDim, proshade_unsign yDim,
47 proshade_unsign zDim, proshade_unsign xDimIndices, proshade_unsign yDimIndices, proshade_unsign zDimIndices );
48 void paddMapWithZeroes ( proshade_double* oldMap, proshade_double*& newMap, proshade_unsign xDim, proshade_unsign yDim, proshade_unsign zDim,
49 proshade_unsign xDimIndices, proshade_unsign yDimIndices, proshade_unsign zDimIndices, proshade_unsign addXPre,
50 proshade_unsign addYPre, proshade_unsign addZPre );
52 fftw_complex*& resOut, fftw_plan& forwardFourierObj1, fftw_plan& forwardFourierObj2, fftw_plan& inverseFourierCombo,
53 proshade_unsign xD, proshade_unsign yD, proshade_unsign zD );
54 void combineFourierForTranslation ( fftw_complex* tmpOut1, fftw_complex* tmpOut2, fftw_complex*& resOut, proshade_unsign xD, proshade_unsign yD,
56 void findHighestValueInMap ( fftw_complex* resIn, proshade_unsign xD, proshade_unsign yD, proshade_unsign zD, proshade_double* trsX,
57 proshade_double* trsY, proshade_double* trsZ, proshade_double* mapPeak );
58 void freeTranslationFunctionMemory ( fftw_complex*& tmpIn1, fftw_complex*& tmpOut1, fftw_complex*& tmpIn2, fftw_complex*& tmpOut2, fftw_complex*& resOut,
59 fftw_plan& forwardFourierObj1, fftw_plan& forwardFourierObj2, fftw_plan& inverseFourierCombo );
60 void computeAngularThreshold ( std::vector<proshade_double>* lonCO, std::vector<proshade_double>* latCO, proshade_unsign angRes );
61 void initialiseInverseSHComputation ( proshade_unsign shBand,
double*& sigR,
double*& sigI,
double*& rcoeffs,
double*& icoeffs,
double*& weights,
double*& workspace,
62 fftw_plan& idctPlan, fftw_plan& ifftPlan );
This class contains all inputed and derived data for a single structure.
void computeBeforeAfterZeroCounts(proshade_unsign *addXPre, proshade_unsign *addYPre, proshade_unsign *addZPre, proshade_unsign *addXPost, proshade_unsign *addYPost, proshade_unsign *addZPost, proshade_unsign xDim, proshade_unsign yDim, proshade_unsign zDim, proshade_unsign xDimIndices, proshade_unsign yDimIndices, proshade_unsign zDimIndices)
This function finds the number of zeroes to be added after and before the structure along each dimens...
This header file declares all the functions required for symmetry detection and construction.
void getOptimalRotation(ProSHADE_settings *settings, ProSHADE_internal_data::ProSHADE_data *staticStructure, ProSHADE_internal_data::ProSHADE_data *movingStructure, proshade_double *eulA, proshade_double *eulB, proshade_double *eulG)
This function finds the optimal rotation between two structures as described by the settings object.
void freeTranslationFunctionMemory(fftw_complex *&tmpIn1, fftw_complex *&tmpOut1, fftw_complex *&tmpIn2, fftw_complex *&tmpOut2, fftw_complex *&resOut, fftw_plan &forwardFourierObj1, fftw_plan &forwardFourierObj2, fftw_plan &inverseFourierCombo)
This function releases the memory for the Fourier transforms required for translation function comput...
void getOptimalTranslation(ProSHADE_settings *settings, ProSHADE_internal_data::ProSHADE_data *staticStructure, ProSHADE_internal_data::ProSHADE_data *movingStructure, proshade_double *trsX, proshade_double *trsY, proshade_double *trsZ, proshade_double eulA, proshade_double eulB, proshade_double eulG)
This function finds the optimal translation between two structures as described by the settings objec...
This namespace contains all the functions required for map overlays.
This class stores all the settings and is passed to the executive classes instead of a multitude of p...
void computeAngularThreshold(std::vector< proshade_double > *lonCO, std::vector< proshade_double > *latCO, proshade_unsign angRes)
This function computes the angular thresholds for longitude and lattitude angles.
void initialiseInverseSHComputation(proshade_unsign shBand, double *&sigR, double *&sigI, double *&rcoeffs, double *&icoeffs, double *&weights, double *&workspace, fftw_plan &idctPlan, fftw_plan &ifftPlan)
This function initialises internal variables for inverse Spherical Harmonics computation.
void findHighestValueInMap(fftw_complex *resIn, proshade_unsign xD, proshade_unsign yD, proshade_unsign zD, proshade_double *trsX, proshade_double *trsY, proshade_double *trsZ, proshade_double *mapPeak)
This function simply finds the highest value in fftw_complex map and returns its position and value.
void allocateTranslationFunctionMemory(fftw_complex *&tmpIn1, fftw_complex *&tmpOut1, fftw_complex *&tmpIn2, fftw_complex *&tmpOut2, fftw_complex *&resIn, fftw_complex *&resOut, fftw_plan &forwardFourierObj1, fftw_plan &forwardFourierObj2, fftw_plan &inverseFourierCombo, proshade_unsign xD, proshade_unsign yD, proshade_unsign zD)
This function allocates the memory for the Fourier transforms required for translation function compu...
void paddMapWithZeroes(proshade_double *oldMap, proshade_double *&newMap, proshade_unsign xDim, proshade_unsign yDim, proshade_unsign zDim, proshade_unsign xDimIndices, proshade_unsign yDimIndices, proshade_unsign zDimIndices, proshade_unsign addXPre, proshade_unsign addYPre, proshade_unsign addZPre)
This function adds zeroes before and after the central map and copies the central map values into a n...
void combineFourierForTranslation(fftw_complex *tmpOut1, fftw_complex *tmpOut2, fftw_complex *&resOut, proshade_unsign xD, proshade_unsign yD, proshade_unsign zD)
This function combines Fourier coefficients of two structures in a way, so that inverse Fourier of th...