OpenStructure
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#include <gromacs_block_modifiers.hh>
Inherits HydrogenConstructor.
Public Member Functions | |
GromacsHydrogenConstructor () | |
virtual void | ApplyOnBuildingBlock (BuildingBlockPtr) |
virtual void | ApplyOnResidue (ost::mol::ResidueHandle &res, ost::mol::XCSEditor &ed) |
void | AddHydrogenRule (uint number, int method, const std::vector< String > &hydrogen_names, const std::vector< String > &anchors) |
uint | GetNumHydrogenRules () const |
int | GetHydrogenRuleNumber (uint idx) const |
int | GetHydrogenRuleMethod (uint idx) const |
const std::vector< String > & | GetHydrogenRuleNames (uint idx) const |
const std::vector< String > & | GetHydrogenRuleAnchors (uint idx) const |
virtual void | OnSave (ost::io::BinaryDataSink &ds) |
virtual BlockModifierType | GetBlockModifierType () |
template<typename DS > | |
void | Serialize (DS &ds) |
Public Member Functions inherited from HydrogenConstructor | |
HydrogenConstructor () | |
virtual | ~HydrogenConstructor () |
Definition at line 54 of file gromacs_block_modifiers.hh.
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inline |
Definition at line 58 of file gromacs_block_modifiers.hh.
void AddHydrogenRule | ( | uint | number, |
int | method, | ||
const std::vector< String > & | hydrogen_names, | ||
const std::vector< String > & | anchors | ||
) |
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virtual |
Implements HydrogenConstructor.
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virtual |
Implements HydrogenConstructor.
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inlinevirtual |
Implements HydrogenConstructor.
Definition at line 80 of file gromacs_block_modifiers.hh.
Definition at line 76 of file gromacs_block_modifiers.hh.
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inline |
Definition at line 72 of file gromacs_block_modifiers.hh.
Definition at line 74 of file gromacs_block_modifiers.hh.
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inline |
Definition at line 71 of file gromacs_block_modifiers.hh.
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inline |
Definition at line 69 of file gromacs_block_modifiers.hh.
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inlinevirtual |
Implements HydrogenConstructor.
Definition at line 78 of file gromacs_block_modifiers.hh.
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inline |
Definition at line 83 of file gromacs_block_modifiers.hh.