BALL::HybridisationProcessor::Option Struct Reference

Option names. More...

#include <BALL/STRUCTURE/hybridisationProcessor.h>

List of all members.

Static Public Attributes
static const char *	ATOM_TYPE_SMARTS_FILENAME
static const char *	ATOM_TYPE_FF_FILENAME
static const String	METHOD

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Detailed Description

Option names.

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Member Data Documentation

const char* BALL::HybridisationProcessor::Option::ATOM_TYPE_FF_FILENAME [static]

Name to the file where the atom types, corresponding hybridisation states, and bond angles are stored in (force field based method).

const char* BALL::HybridisationProcessor::Option::ATOM_TYPE_SMARTS_FILENAME [static]

Name to the file where the atom types and corresponding hybridisation states are stored in.

const String BALL::HybridisationProcessor::Option::METHOD [static]

If true, the existing bonds are deleted before bonds detection begins. If the atoms are in non-bond distance no bonds will be build! Note that the processor cannot rebuild inter-atomcontainer bonds, that will cause problem using it with proteins. Technique to compute the hybridisation states.