MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::Bond Struct Reference

Container for Bond info. More...

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

Collaboration diagram for MTKpp::Bond:
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List of all members.

Public Attributes

atomatom1
 First Atom in Bond.
atomatom2
 Second Atom in Bond.
int type
int bccType
int stereo
int topology
int kind
double size
 Length of Bond.
bondParampBondParam
 Pointer to Bond Parameters.
int rotatable

Detailed Description

Container for Bond info.

Author:
Martin Peters
Date:
2005

Bond Type Definitions

Bond Stereo Definitions

Bond Topology Definitions

Bond Kind Definitions


Member Data Documentation

Bond Type Definitions

  • 0 = Undefined
  • 1 = Single
  • 2 = Double
  • 3 = Triple
  • 6 = NO2 bond
  • 7 = Aromatic and single
  • 8 = Aromatic and double
  • 9 = CO2 or CS2 double
  • 10 = other Aromatic

Bond Stereo

  • Definitions for Single Bonds
    1. 0 = Not stereo
    2. 1 = Up
    3. 4 = Either
    4. 6 = Down
  • Definitions for Double Bonds
    1. 0 = Use x,y,z coords from atom block to determine cis or trans
    2. 3 = Either cis or trans

Referenced by MTKpp::submolecule::addBond(), MTKpp::metalCenter::addBond(), MTKpp::molecule::addBond(), MTKpp::collection::assignMetalParameters(), main(), MTKpp::molParser::Write(), and MTKpp::sdfParser::Write().

Bond Kind Definitions

  • 0 = Undefined
  • 1 = Polar
  • 2 = Amide
  • 3 = disulfide

Referenced by MTKpp::connections::assignDisulfideBonds(), and main().

Rotatable bonds Definitions

  • 0 Not Rotatable
  • 1 Rotatable
  • 2 Rotatable but C2 Symmetric

Referenced by MTKpp::metalCenter::addBond(), MTKpp::molecule::addBond(), and MTKpp::molecule::getRotatableBonds().


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

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