 |
RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
|
Loading...
Searching...
No Matches
|
RxDock 0.1.0
A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids
|
Public Member Functions | |
| RBTDLL_EXPORT ModelPtr | GetReceptor () const |
| RBTDLL_EXPORT ModelPtr | GetLigand () const |
| RBTDLL_EXPORT ModelList | GetSolvent () const |
| RBTDLL_EXPORT bool | hasSolvent () const |
| RBTDLL_EXPORT void | SetReceptor (ModelPtr spReceptor) |
| RBTDLL_EXPORT void | SetLigand (ModelPtr spLigand) |
| RBTDLL_EXPORT void | SetSolvent (ModelList solventList) |
| RBTDLL_EXPORT void | RemoveSolvent () |
| RBTDLL_EXPORT void | UpdateModelCoordsFromChromRecords (BaseMolecularFileSource *pSource) |
| virtual void | Save (bool bSaveScores=true) |
| virtual void | SaveHistory (bool bSaveScores=true) |
 Public Member Functions inherited from rxdock::WorkSpace | |
| WorkSpace (unsigned int nModels=2) | |
| RBTDLL_EXPORT std::string | GetName () const |
| RBTDLL_EXPORT void | SetName (const std::string &) |
| RBTDLL_EXPORT unsigned int | GetNumModels () const |
| RBTDLL_EXPORT ModelList | GetModels () const |
| RBTDLL_EXPORT ModelPtr | GetModel (unsigned int iModel) const |
| void | SetModel (unsigned int iModel, ModelPtr spModel) |
| ModelList | GetModels (unsigned int iModel) const |
| void | AddModels (ModelList modelList) |
| void | SetModels (unsigned int iModel, ModelList modelList) |
| void | RemoveModels (unsigned int iModel) |
| MolecularFileSinkPtr | GetSink () const |
| RBTDLL_EXPORT void | SetSink (MolecularFileSinkPtr) |
| virtual void | Save (bool bSaveScores=true) |
| MolecularFileSinkPtr | GetHistorySink () const |
| RBTDLL_EXPORT void | SetHistorySink (MolecularFileSinkPtr) |
| virtual void | SaveHistory (bool bSaveScores=true) |
| RBTDLL_EXPORT BaseSF * | GetSF () const |
| RBTDLL_EXPORT void | SetSF (BaseSF *) |
| BaseTransform * | GetTransform () const |
| RBTDLL_EXPORT void | SetTransform (BaseTransform *) |
| virtual void | Run () |
| void | SetPopulation (PopulationPtr population) |
| PopulationPtr | GetPopulation () const |
| void | ClearPopulation () |
| RBTDLL_EXPORT DockingSitePtr | GetDockingSite () const |
| RBTDLL_EXPORT void | SetDockingSite (DockingSitePtr spDockSite) |
| FilterPtr | GetFilter () const |
| RBTDLL_EXPORT void | SetFilter (FilterPtr spFilter) |
| Public Member Functions inherited from rxdock::Subject | |
| virtual void | Attach (Observer *) |
| virtual void | Detach (Observer *) |
| virtual void | Notify () |
| 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 |
Additional Inherited Members | |
| Static Public Attributes inherited from rxdock::WorkSpace | |
| static const std::string | _CT = "WorkSpace" |
| static const std::string | _NAME = "NAME" |
| 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) |
|
virtual |
Reimplemented from rxdock::WorkSpace.
|
virtual |
Reimplemented from rxdock::WorkSpace.
1.9.7