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RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
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RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
|
Public Member Functions | |
| FFTGrid (const Coord &gridMin, const Coord &gridStep, unsigned int NX, unsigned int NY, unsigned int NZ, unsigned int NPad=0) | |
| FFTGrid (json j) | |
| FFTGrid (const FFTGrid &) | |
| FFTGrid (const RealGrid &) | |
| FFTGrid (const BaseGrid &) | |
| FFTGrid & | operator= (const FFTGrid &) |
| FFTGrid & | operator= (const RealGrid &) |
| FFTGrid & | operator= (const BaseGrid &) |
| virtual void | Print (std::ostream &ostr) const |
| FFTPeakMap | FindPeaks (double threshold, unsigned int minVol=1) |
| FFTPeak | FindMaxPeak () const |
 Public Member Functions inherited from rxdock::RealGrid | |
| RBTDLL_EXPORT | RealGrid (const Coord &gridMin, const Coord &gridStep, unsigned int NX, unsigned int NY, unsigned int NZ, unsigned int NPad=0) |
| RBTDLL_EXPORT | RealGrid (json j) |
| RealGrid (const RealGrid &) | |
| RealGrid (const BaseGrid &) | |
| RealGrid & | operator= (const RealGrid &) |
| RealGrid & | operator= (const BaseGrid &) |
| virtual void | Print (std::ostream &ostr) const |
| float * | GetGridData () |
| double | GetTolerance () const |
| void | SetTolerance (double tol) |
| double | GetValue (const Coord &c) const |
| double | GetValue (unsigned int iX, unsigned int iY, unsigned int iZ) const |
| double | GetValue (unsigned int iXYZ) const |
| RBTDLL_EXPORT double | GetSmoothedValue (const Coord &c) const |
| void | SetValue (const Coord &c, double val) |
| void | SetValue (unsigned int iX, unsigned int iY, unsigned int iZ, double val) |
| void | SetValue (unsigned int iXYZ, double val) |
| RBTDLL_EXPORT void | SetAllValues (double val) |
| void | ReplaceValue (double oldVal, double newVal) |
| void | ReplaceValueRange (double oldValMin, double oldValMax, double newVal) |
| void | SetSphere (const Coord &c, double radius, double val, bool bOverwrite=true) |
| void | SetSurface (const Coord &c, double innerRad, double outerRad, double val, bool bOverwrite=true) |
| void | CreateSurface (double oldVal, double adjVal, double newVal) |
| bool | isValueWithinSphere (const Coord &c, double radius, double val) |
| void | SetAccessible (double radius, double oldVal, double adjVal, double newVal, bool bCenterOnly=true) |
| unsigned int | Count (double val) const |
| unsigned int | CountRange (double valMin, double valMax) const |
| double | MinValue () const |
| double | MaxValue () const |
| unsigned int | FindMinValue () const |
| unsigned int | FindMaxValue () const |
| RBTDLL_EXPORT void | PrintInsightGrid (std::ostream &s) const |
| Public Member Functions inherited from rxdock::BaseGrid | |
| BaseGrid (const Coord &gridMin, const Vector &gridStep, unsigned int NX, unsigned int NY, unsigned int NZ, unsigned int NPad=0) | |
| BaseGrid (json j) | |
| BaseGrid (const BaseGrid &) | |
| BaseGrid & | operator= (const BaseGrid &) |
| virtual void | Print (std::ostream &ostr) const |
| unsigned int | GetNX () const |
| unsigned int | GetNY () const |
| unsigned int | GetNZ () const |
| unsigned int | GetN () const |
| unsigned int | GetStrideX () const |
| unsigned int | GetStrideY () const |
| unsigned int | GetStrideZ () const |
| int | GetnXMin () const |
| int | GetnYMin () const |
| int | GetnZMin () const |
| int | GetnXMax () const |
| int | GetnYMax () const |
| int | GetnZMax () const |
| const Coord & | GetGridMin () const |
| const Coord & | GetGridMax () const |
| const Vector & | GetGridStep () const |
| Coord | GetGridCenter () const |
| Coord | GetGridSize () const |
| unsigned int | GetPad () const |
| const Coord & | GetPadMin () const |
| const Coord & | GetPadMax () const |
| void | SetGridMin (const Coord &gridMin) |
| void | TranslateGrid (const Vector &vec) |
| void | SetGridCenter (const Coord &gridCenter) |
| void | SetGridStep (const Vector &gridStep) |
| void | SetPad (unsigned int NPad=0) |
| bool | isValid (const Coord &c) const |
| bool | isValid (unsigned int iX, unsigned int iY, unsigned int iZ) const |
| bool | isValid (unsigned int iXYZ) const |
| unsigned int | GetIX (const Coord &c) const |
| unsigned int | GetIY (const Coord &c) const |
| unsigned int | GetIZ (const Coord &c) const |
| unsigned int | GetIX (double x) const |
| unsigned int | GetIY (double y) const |
| unsigned int | GetIZ (double z) const |
| unsigned int | GetIX (unsigned int iXYZ) const |
| unsigned int | GetIY (unsigned int iXYZ) const |
| unsigned int | GetIZ (unsigned int iXYZ) const |
| unsigned int | GetIXYZ (unsigned int iX, unsigned int iY, unsigned int iZ) const |
| unsigned int | GetIXYZ (const Coord &c) const |
| Coord | GetCoord (unsigned int iX, unsigned int iY, unsigned int iZ) const |
| double | GetXCoord (unsigned int iX) const |
| double | GetYCoord (unsigned int iY) const |
| double | GetZCoord (unsigned int iZ) const |
| Coord | GetCoord (unsigned int iXYZ) const |
| CoordList | GetCoordList (const std::set< unsigned int > &iXYZSet) const |
| void | GetSphereIndices (const Coord &c, double radius, std::vector< unsigned int > &sIndices) const |
Static Public Attributes | |
| static const std::string | _CT = "FFTGrid" |
| Static Public Attributes inherited from rxdock::RealGrid | |
| static const std::string | _CT = "RealGrid" |
| Static Public Attributes inherited from rxdock::BaseGrid | |
| static const std::string | _CT = "BaseGrid" |
Protected Member Functions | |
| void | OwnPrint (std::ostream &ostr) const |
| Protected Member Functions inherited from rxdock::RealGrid | |
| void | OwnPrint (std::ostream &ostr) const |
| Protected Member Functions inherited from rxdock::BaseGrid | |
| void | OwnPrint (std::ostream &ostr) const |
|
virtual |
Reimplemented from rxdock::RealGrid.
1.9.7