OpenStructure
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#include <interaction.hh>
Public Member Functions | |
Interaction (FuncType func_type) | |
void | SetTypes (std::vector< String > types) |
void | SetNames (std::vector< String > names) |
void | SetParam (std::vector< Real > ¶meters) |
std::vector< String > | GetTypes () const |
std::vector< String > | GetNames () const |
std::vector< Real > | GetParam () const |
ost::mol::AtomHandleList | GetAtoms (const ost::mol::ResidueHandle &res) const |
FuncType | GetFuncType () const |
bool | ReplaceAtom (const String &name, const String &new_name, const String &new_type) |
bool | MatchTypes (const std::vector< String > &atom_types) const |
bool | MatchNames (const std::vector< String > &atom_names) const |
bool | HasName (const String &name) const |
bool | HasType (const String &type) const |
bool | IsParametrized () const |
bool | HasTypeWildcard () const |
bool | HasNameWildcard () const |
template<typename DS > | |
void | Serialize (DS &ds) |
Definition at line 60 of file interaction.hh.
Interaction | ( | FuncType | func_type | ) |
ost::mol::AtomHandleList GetAtoms | ( | const ost::mol::ResidueHandle & | res | ) | const |
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Definition at line 79 of file interaction.hh.
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Definition at line 73 of file interaction.hh.
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inline |
Definition at line 75 of file interaction.hh.
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Definition at line 71 of file interaction.hh.
bool HasName | ( | const String & | name | ) | const |
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Definition at line 95 of file interaction.hh.
bool HasType | ( | const String & | type | ) | const |
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Definition at line 93 of file interaction.hh.
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Definition at line 91 of file interaction.hh.
bool MatchNames | ( | const std::vector< String > & | atom_names | ) | const |
bool MatchTypes | ( | const std::vector< String > & | atom_types | ) | const |
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inline |
Definition at line 98 of file interaction.hh.
void SetNames | ( | std::vector< String > | names | ) |
void SetParam | ( | std::vector< Real > & | parameters | ) |
void SetTypes | ( | std::vector< String > | types | ) |