MTK++ Latest version: 0.2.0

Public Member Functions | Protected Attributes
MTKpp::watProtonate Class Reference

Class to add hydrogens to water molecules. More...

#include <mtkpp/src/Molecule/watProtonate.h>

List of all members.

Public Member Functions

 watProtonate ()
 watProtonate Constructor
virtual ~watProtonate ()
 watProtonate Destructor
void run (collection *pCol)
 Add hydrogen atoms to a water molecules.
void setup ()

Protected Attributes

int nSphereGridPts
int biggestNumberOfHits
int * sphereGridCoords
int * maxPairs
int * Hs
int * lonePairs

Detailed Description

Class to add hydrogens to water molecules.

Author:
Martin Peters
Version:
0.1
Date:
2005

Constructor & Destructor Documentation

MTKpp::watProtonate::watProtonate ( )
MTKpp::watProtonate::~watProtonate ( ) [virtual]

watProtonate Destructor

References Hs, lonePairs, maxPairs, and sphereGridCoords.


Member Function Documentation

void MTKpp::watProtonate::run ( collection pCol)
void MTKpp::watProtonate::setup ( )

Member Data Documentation

Referenced by run(), setup(), and watProtonate().

Referenced by run(), setup(), and watProtonate().

int* MTKpp::watProtonate::Hs [protected]

The documentation for this class was generated from the following files:

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