BALL::MMFF94ChargeProcessor Class Reference
[MMFF94 Force Field.]
#include <BALL/MOLMEC/MMFF94/MMFF94Processors.h>
Inheritance diagram for BALL::MMFF94ChargeProcessor:
Public Member Functions | |
| MMFF94ChargeProcessor () | |
| MMFF94ChargeProcessor (const MMFF94ChargeProcessor &cp) | |
| virtual | ~MMFF94ChargeProcessor () |
| const MMFF94ChargeProcessor & | operator= (const MMFF94ChargeProcessor &cp) |
| virtual void | clear () |
| virtual bool | start () |
| virtual bool | finish () |
| virtual Processor::Result | operator() (Atom &atom) |
| void | assignFormalCharge (Atom &atom) |
| const HashSet< Atom * > & | getUnassignedAtoms () |
| void | setESParameters (const MMFF94ESParameters &es) |
| void | setup (const String &filename) |
| void | setAromaticRings (const vector< HashSet< Atom * > > &rings) |
Protected Member Functions | |
| void | assignPartialCharges_ () |
Protected Attributes | |
| vector< Atom * > | atoms_ |
| HashSet< Atom * > | unassigned_atoms_ |
| const MMFF94ESParameters * | es_parameters_ |
| HashMap< String, float > | types_to_charges_ |
| HashSet< String > | rule_types_ |
| vector< HashSet< Atom * > > | aromatic_rings_ |
Detailed Description
Assign MMFF94 Charges
Constructor & Destructor Documentation
| BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor | ( | ) |
| BALL::MMFF94ChargeProcessor::MMFF94ChargeProcessor | ( | const MMFF94ChargeProcessor & | cp | ) |
| virtual BALL::MMFF94ChargeProcessor::~MMFF94ChargeProcessor | ( | ) | [inline, virtual] |
Member Function Documentation
| void BALL::MMFF94ChargeProcessor::assignFormalCharge | ( | Atom & | atom | ) |
| void BALL::MMFF94ChargeProcessor::assignPartialCharges_ | ( | ) | [protected] |
| virtual void BALL::MMFF94ChargeProcessor::clear | ( | ) | [virtual] |
| virtual bool BALL::MMFF94ChargeProcessor::finish | ( | ) | [virtual] |
finish method
Reimplemented from BALL::UnaryProcessor< Atom >.
| virtual Processor::Result BALL::MMFF94ChargeProcessor::operator() | ( | Atom & | ) | [virtual] |
operator ()
Reimplemented from BALL::UnaryProcessor< Atom >.
| const MMFF94ChargeProcessor& BALL::MMFF94ChargeProcessor::operator= | ( | const MMFF94ChargeProcessor & | cp | ) |
| void BALL::MMFF94ChargeProcessor::setAromaticRings | ( | const vector< HashSet< Atom * > > & | rings | ) | [inline] |
| void BALL::MMFF94ChargeProcessor::setESParameters | ( | const MMFF94ESParameters & | es | ) | [inline] |
| void BALL::MMFF94ChargeProcessor::setup | ( | const String & | filename | ) |
| virtual bool BALL::MMFF94ChargeProcessor::start | ( | ) | [virtual] |
start method
Reimplemented from BALL::UnaryProcessor< Atom >.
Member Data Documentation
vector<HashSet<Atom*> > BALL::MMFF94ChargeProcessor::aromatic_rings_ [protected] |
vector<Atom*> BALL::MMFF94ChargeProcessor::atoms_ [protected] |
const MMFF94ESParameters* BALL::MMFF94ChargeProcessor::es_parameters_ [protected] |
HashSet<String> BALL::MMFF94ChargeProcessor::rule_types_ [protected] |
HashMap<String, float> BALL::MMFF94ChargeProcessor::types_to_charges_ [protected] |
HashSet<Atom*> BALL::MMFF94ChargeProcessor::unassigned_atoms_ [protected] |