BALL::PartialChargeProcessor Class Reference
Generic . More...#include <partialChargeProcessor.h>
Inheritance diagram for BALL::PartialChargeProcessor:
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Public Member Functions |
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Constructors and Destructors
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| PartialChargeProcessor () | |
| Default constructor. |
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| PartialChargeProcessor (const PartialChargeProcessor &pc) | |
| Copy contructor. |
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| virtual | ~PartialChargeProcessor () |
| Destructor. |
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Assignment
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| PartialChargeProcessor & | operator= (const PartialChargeProcessor &pc) |
| Assignment operator. |
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Accessors
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| void | calculatePEOE (AtomContainer &ac) |
| Methods to calculate the PEOE
charges of Gasteiger. |
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Processor-realted methods
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| virtual Processor::Result | operator() (AtomContainer &ac) |
| operator () |
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Detailed Description
Generic .\
Member Function Documentation
| void BALL::PartialChargeProcessor::calculatePEOE | ( | AtomContainer & | ac | ) |
Methods to calculate the PEOE charges of Gasteiger.
This method can be called explicitely, not as processor.
