BALL::BuildBondsProcessor::Option Struct Reference

Option names. More...

#include <BALL/STRUCTURE/buildBondsProcessor.h>

List of all members.

Static Public Attributes
static const char *	BONDLENGTHS_FILENAME
static const char *	DELETE_EXISTING_BONDS
static const char *	REESTIMATE_BONDORDERS_RINGS
static const char *	DELETE_OVERESTIMATED_BONDS

---

Detailed Description

Option names.

Definition at line 57 of file buildBondsProcessor.h.

---

Member Data Documentation

const char* BALL::BuildBondsProcessor::Option::BONDLENGTHS_FILENAME [static]

Name to the file where the bonds lengths, max and min bond lengths are stored in.

Definition at line 62 of file buildBondsProcessor.h.

const char* BALL::BuildBondsProcessor::Option::DELETE_EXISTING_BONDS [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.

Definition at line 70 of file buildBondsProcessor.h.

const char* BALL::BuildBondsProcessor::Option::DELETE_OVERESTIMATED_BONDS [static]

If this option is set to true an additional cleaning step is performed. Overpredicted bonds like at multiple bonds at hydrogen or halogens are deleted, only the shortest bond will stay.

Definition at line 84 of file buildBondsProcessor.h.

const char* BALL::BuildBondsProcessor::Option::REESTIMATE_BONDORDERS_RINGS [static]

If this option is set to true, the molecule will be reprocessed. In this step the processor tries to correct the somtimes wrong orders of aromatic rings.

Definition at line 77 of file buildBondsProcessor.h.