ProSHADE  0.7.6.6 (JUL 2022)
Protein Shape Detection
ProSHADE_io.hpp
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1 
22 //==================================================== ProSHADE
23 #include "ProSHADE_settings.hpp"
24 
25 //==================================================== Overinclusion protection
26 #ifndef PROSHADE_IO
27 #define PROSHADE_IO
28 
29 //==================================================== ProSHADE_internal_io Namespace
37 namespace ProSHADE_internal_io
38 {
39  //================================================ The InputType data type
40  enum InputType { UNKNOWN, PDB, MAP, GEMMI };
41 
42  //================================================ Low level file access functions
43  InputType figureDataType ( std::string fName );
44  bool isFilePDB ( std::string fName );
45  bool isFileMAP ( std::string fName );
46  void readInMapHeader ( gemmi::Ccp4<float> *map, proshade_unsign *xDimInds, proshade_unsign *yDimInds, proshade_unsign *zDimInds, proshade_single *xDim,
47  proshade_single *yDim, proshade_single *zDim, proshade_single *aAng, proshade_single *bAng, proshade_single *cAng, proshade_signed *xFrom,
48  proshade_signed *yFrom, proshade_signed *zFrom, proshade_signed *xAxOrigin, proshade_signed *yAxOrigin, proshade_signed *zAxOrigin,
49  proshade_unsign *xAxOrder, proshade_unsign *yAxOrder, proshade_unsign *zAxOrder, proshade_unsign *xGridInds, proshade_unsign *yGridInds,
50  proshade_unsign *zGridInds );
51  void readInMapData ( gemmi::Ccp4<float> *gemmiMap, proshade_double*& map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds,
52  proshade_unsign xAxOrder, proshade_unsign yAxOrder, proshade_unsign zAxOrder );
53  void readInMapData ( gemmi::Ccp4<int8_t> *gemmiMap, proshade_double*& map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds,
54  proshade_unsign xAxOrder, proshade_unsign yAxOrder, proshade_unsign zAxOrder );
55  void applyMask ( proshade_double*& map, std::string maskFile, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds,
56  proshade_signed verbose, proshade_signed messageShift, std::vector< proshade_double >* calcBounds, proshade_double* maskArray = nullptr, proshade_unsign maXInds = 0,
57  proshade_unsign maYInds = 0, proshade_unsign maZInds = 0 );
58  void applyMaskFromArray ( proshade_double*& map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_double*& mask,
59  proshade_unsign xDimIndsMsk, proshade_unsign yDimIndsMsk, proshade_unsign zDimIndsMsk, std::vector< proshade_double >* calcBounds,
60  proshade_signed verbose, proshade_signed messageShift );
61  void applyWeights ( proshade_double*& map, std::string weightsFile, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds,
62  proshade_signed verbose, proshade_signed messageShift, proshade_double* weightsArray = nullptr, proshade_unsign waXInds = 0,
63  proshade_unsign waYInds = 0, proshade_unsign waZInds = 0 );
64  void applyWeightsFromArray ( proshade_double*& map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_double*& weights,
65  proshade_unsign xDimIndsWgh, proshade_unsign yDimIndsWgh, proshade_unsign zDimIndsWgh, proshade_signed verbose, proshade_signed messageShift );
66  void writeOutMapHeader ( gemmi::Ccp4<float> *map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_single xDim,
67  proshade_single yDim, proshade_single zDim, proshade_single aAng, proshade_single bAng, proshade_single cAng, proshade_signed xFrom,
68  proshade_signed yFrom, proshade_signed zFrom, proshade_signed xAxOrigin, proshade_signed yAxOrigin, proshade_signed zAxOrigin,
69  proshade_unsign xAxOrder, proshade_unsign yAxOrder, proshade_unsign zAxOrder, proshade_unsign xGridInds, proshade_unsign yGridInds,
70  proshade_unsign zGridInds, std::string title, int mode );
71  void writeRotationTranslationJSON ( proshade_double trsX1, proshade_double trsY1, proshade_double trsZ1, proshade_double eulA, proshade_double eulB, proshade_double eulG,
72  proshade_double trsX2, proshade_double trsY2, proshade_double trsZ2, std::string fileName );
73 }
74 
75 #endif
ProSHADE_internal_io::isFilePDB
bool isFilePDB(std::string fName)
Function determining if the input data type is PDB.
Definition: ProSHADE_io.cpp:38
ProSHADE_internal_io::applyWeightsFromArray
void applyWeightsFromArray(proshade_double *&map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_double *&weights, proshade_unsign xDimIndsWgh, proshade_unsign yDimIndsWgh, proshade_unsign zDimIndsWgh, proshade_signed verbose, proshade_signed messageShift)
This function applies the weights to the map.
Definition: ProSHADE_io.cpp:660
ProSHADE_internal_io::isFileMAP
bool isFileMAP(std::string fName)
Function determining if the input data type is MAP.
Definition: ProSHADE_io.cpp:66
ProSHADE_internal_io::figureDataType
InputType figureDataType(std::string fName)
Function determining input data type.
Definition: ProSHADE_io.cpp:945
ProSHADE_internal_io::readInMapData
void readInMapData(gemmi::Ccp4< float > *gemmiMap, proshade_double *&map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_unsign xAxOrder, proshade_unsign yAxOrder, proshade_unsign zAxOrder)
This function converts the gemmi Ccp4 object data to ProSHADE internal map representation.
Definition: ProSHADE_io.cpp:184
ProSHADE_internal_io::applyMaskFromArray
void applyMaskFromArray(proshade_double *&map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_double *&mask, proshade_unsign xDimIndsMsk, proshade_unsign yDimIndsMsk, proshade_unsign zDimIndsMsk, std::vector< proshade_double > *calcBounds, proshade_signed verbose, proshade_signed messageShift)
This function applies the mask to the map.
Definition: ProSHADE_io.cpp:375
ProSHADE_internal_io::writeRotationTranslationJSON
void writeRotationTranslationJSON(proshade_double trsX1, proshade_double trsY1, proshade_double trsZ1, proshade_double eulA, proshade_double eulB, proshade_double eulG, proshade_double trsX2, proshade_double trsY2, proshade_double trsZ2, std::string fileName)
Function for writing out the optimal rotation and translation into a JSON file.
Definition: ProSHADE_io.cpp:987
ProSHADE_internal_io::writeOutMapHeader
void writeOutMapHeader(gemmi::Ccp4< float > *map, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_single xDim, proshade_single yDim, proshade_single zDim, proshade_single aAng, proshade_single bAng, proshade_single cAng, proshade_signed xFrom, proshade_signed yFrom, proshade_signed zFrom, proshade_signed xAxOrigin, proshade_signed yAxOrigin, proshade_signed zAxOrigin, proshade_unsign xAxOrder, proshade_unsign yAxOrder, proshade_unsign zAxOrder, proshade_unsign xGridInds, proshade_unsign yGridInds, proshade_unsign zGridInds, std::string title, int mode)
This function parses the CCP4 MAP file header as read in by gemmi.
Definition: ProSHADE_io.cpp:895
ProSHADE_internal_io::applyMask
void applyMask(proshade_double *&map, std::string maskFile, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_signed verbose, proshade_signed messageShift, std::vector< proshade_double > *calcBounds, proshade_double *maskArray=nullptr, proshade_unsign maXInds=0, proshade_unsign maYInds=0, proshade_unsign maZInds=0)
This function reads and applies the mask to the map.
Definition: ProSHADE_io.cpp:302
ProSHADE_internal_io
This namespace contains the internal input/output functions. None of these should be directly accesse...
ProSHADE_internal_io::applyWeights
void applyWeights(proshade_double *&map, std::string weightsFile, proshade_unsign xDimInds, proshade_unsign yDimInds, proshade_unsign zDimInds, proshade_signed verbose, proshade_signed messageShift, proshade_double *weightsArray=nullptr, proshade_unsign waXInds=0, proshade_unsign waYInds=0, proshade_unsign waZInds=0)
This function reads and applies the Fourier weights to the map.
Definition: ProSHADE_io.cpp:588
ProSHADE_settings.hpp
This header file declares the ProSHADE_settings class, which is the main information carrying object ...
ProSHADE_internal_io::readInMapHeader
void readInMapHeader(gemmi::Ccp4< float > *map, proshade_unsign *xDimInds, proshade_unsign *yDimInds, proshade_unsign *zDimInds, proshade_single *xDim, proshade_single *yDim, proshade_single *zDim, proshade_single *aAng, proshade_single *bAng, proshade_single *cAng, proshade_signed *xFrom, proshade_signed *yFrom, proshade_signed *zFrom, proshade_signed *xAxOrigin, proshade_signed *yAxOrigin, proshade_signed *zAxOrigin, proshade_unsign *xAxOrder, proshade_unsign *yAxOrder, proshade_unsign *zAxOrder, proshade_unsign *xGridInds, proshade_unsign *yGridInds, proshade_unsign *zGridInds)
This function parses the CCP4 MAP file header as read in by gemmi.
Definition: ProSHADE_io.cpp:115