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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 | |
| SolventFlexData (DockingSite *pDockSite) | |
| virtual void | Accept (FlexDataVisitor &v) |
 Public Member Functions inherited from rxdock::LigandFlexData | |
| RBTDLL_EXPORT | LigandFlexData (DockingSite *pDockSite) |
| virtual void | Accept (FlexDataVisitor &v) |
| Public Member Functions inherited from rxdock::FlexData | |
| Model * | GetModel () const |
| void | SetModel (Model *pModel) |
| DockingSite * | GetDockingSite () const |
| virtual void | Accept (FlexDataVisitor &)=0 |
| Public Member Functions inherited from rxdock::ParamHandler | |
| unsigned int | GetNumParameters () const |
| Variant | GetParameter (const std::string &strName) const |
| bool | isParameterValid (const std::string &strName) const |
| std::vector< std::string > | GetParameterNames () const |
| StringVariantMap | GetParameters () const |
| RBTDLL_EXPORT void | SetParameter (const std::string &strName, const Variant &vValue) |
| virtual void | Print (std::ostream &s) const |
Static Public Attributes | |
| static const std::string & | _OCCUPANCY = "occupancy" |
| static const std::string & | _OCCUPANCY_STEP = "occupancy-step" |
| Static Public Attributes inherited from rxdock::LigandFlexData | |
| static const std::string & | _TRANS_STEP = "translational-step" |
| static const std::string & | _ROT_STEP = "rotational-step" |
| static const std::string & | _DIHEDRAL_STEP = "dihedral-step" |
| static const std::string & | _TRANS_MODE = "translational-mode" |
| static const std::string & | _ROT_MODE = "rotational-mode" |
| static const std::string & | _DIHEDRAL_MODE = "dihedral-mode" |
| static const std::string & | _MAX_TRANS = "maximum-translation" |
| static const std::string & | _MAX_ROT = "maximum-rotation" |
| static const std::string & | _MAX_DIHEDRAL = "maximum-dihedral" |
Additional Inherited Members | |
| Static Public Member Functions inherited from rxdock::LigandFlexData | |
| static RBTDLL_EXPORT const std::string & | GetTransMode () |
| static RBTDLL_EXPORT const std::string & | GetRotMode () |
| Protected Member Functions inherited from rxdock::FlexData | |
| FlexData (DockingSite *pDockSite) | |
| Protected Member Functions inherited from rxdock::ParamHandler | |
| void | AddParameter (const std::string &strName, const Variant &vValue) |
| void | DeleteParameter (const std::string &strName) |
| void | ClearParameters () |
| virtual void | ParameterUpdated (const std::string &strName) |
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inlinevirtual |
Reimplemented from rxdock::LigandFlexData.
1.9.7