BALL
1.4.1
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#include <BALL/STRUCTURE/atomTyper.h>
Public Member Functions | |
AtomTyper () | |
AtomTyper (const AtomTyper &t) | |
virtual | ~AtomTyper () |
bool | setup (const String &filename) |
Setup with the given line based file with SMARTS expressions. | |
virtual void | assignTo (System &s) |
void | setAromaticRings (const vector< HashSet< Atom * > > &rings) |
void | setRings (const vector< HashSet< Atom * > > &rings) |
Static Public Attributes | |
static StringHashMap< float > | rule_times |
Protected Member Functions | |
void | assignTo (Molecule &mol) |
virtual void | assignSpecificValues_ (Atom &) |
virtual bool | specificSetup_ () |
Protected Attributes | |
vector< String > | names_ |
vector< String > | rules_ |
vector< Index > | types_ |
vector< vector< String > > | fields_ |
Size | number_expected_fields_ |
vector< HashSet< Atom * > > | rings_ |
vector< HashSet< Atom * > > | aromatic_rings_ |
StringHashMap< vector< Position > > | element_to_rules_ |
HashSet< Atom * > | atoms_ |
Base class for a programable Atom typer. The types are assigned by using a line based file with SMARTS expressions. For usage have a look at the derived class MMFF94AtomTyper.
Definition at line 40 of file atomTyper.h.
BALL::AtomTyper::AtomTyper | ( | ) |
BALL::AtomTyper::AtomTyper | ( | const AtomTyper & | t | ) |
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inlinevirtual |
Definition at line 53 of file atomTyper.h.
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inlineprotectedvirtual |
To be overloaded in derived classes to add support for additional properties e.g. charges
Definition at line 78 of file atomTyper.h.
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virtual |
Reimplemented in BALL::MMFF94AtomTyper.
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protected |
Definition at line 62 of file atomTyper.h.
Definition at line 65 of file atomTyper.h.
Setup with the given line based file with SMARTS expressions.
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inlineprotectedvirtual |
To be overloaded in derived classes to add support for additional properties e.g. charges
Definition at line 83 of file atomTyper.h.
Definition at line 93 of file atomTyper.h.
Definition at line 95 of file atomTyper.h.
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protected |
Definition at line 94 of file atomTyper.h.
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protected |
Definition at line 89 of file atomTyper.h.
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protected |
Definition at line 85 of file atomTyper.h.
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protected |
Definition at line 91 of file atomTyper.h.
Definition at line 92 of file atomTyper.h.
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static |
Definition at line 68 of file atomTyper.h.
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protected |
Definition at line 86 of file atomTyper.h.
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protected |
Definition at line 87 of file atomTyper.h.