MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::stdFuncGroup Struct Reference

Container for standard functional group. More...

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

List of all members.

Public Attributes

std::string groupName
 name of fragment group, e.g. terminal
std::string fragName
 name of fragment, e.g. CH3
std::vector< int > atoms
 atom indices in functional group

Detailed Description

Container for standard functional group.

This functional group container is only used for molecules


Member Data Documentation

name of fragment group, e.g. terminal

Referenced by MTKpp::stdFrag::addStdFuncGroup(), and main().

name of fragment, e.g. CH3

Referenced by MTKpp::stdFrag::addStdFuncGroup(), and main().

std::vector<int> MTKpp::stdFuncGroup::atoms

atom indices in functional group

Referenced by MTKpp::stdFrag::addStdFuncGroup(), and main().


The documentation for this struct was generated from the following file:

Generated on Fri Dec 23 2011 09:28:57 for MTK++ by Doxygen 1.7.5.1