BALL::PDBFile::PDBFile::Option Struct Reference

Symbolic names for option keys. More...

#include <PDBFile.h>

List of all members.

Static Public Attributes
static const char *	VERBOSITY
	The verbosity level.
static const char *	STRICT_LINE_CHECKING
	Enable strict line checking.
static const char *	CHOOSE_MODEL
	Choose a model.
static const char *	STORE_SKIPPED_RECORDS
	Store skipped records in info.
static const char *	IGNORE_XPLOR_PSEUDO_ATOMS
	Ignore XPLOR pseudo atoms.
static const char *	PARSE_PARTIAL_CHARGES
	Parse partial charges in columns 76-80.

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Detailed Description

Symbolic names for option keys.

This struct contains a symbolic name for each recognized key in PDBFile::options.

For each symbol the required type is given under parameters.

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Member Data Documentation

const char* BALL::PDBFile::PDBFile::Option::CHOOSE_MODEL [static]

Choose a model.

If a PDB file contains several models, choose the model you want to have read via this option. Default is the first model appearing, denoted by Index 0. If you want to read all models, choose index -1.

See also:

Default::CHOOSE_MODEL

const char* BALL::PDBFile::PDBFile::Option::IGNORE_XPLOR_PSEUDO_ATOMS [static]

Ignore XPLOR pseudo atoms.

If this option is set XPLOR pseudo atoms (recognized by their x/y/z coordinates of 9999.0) will be dropped.

See also:

Default::IGNORE_XPLOR_PSEUDO_ATOMS

const char* BALL::PDBFile::PDBFile::Option::PARSE_PARTIAL_CHARGES [static]

Parse partial charges in columns 76-80.

Some variants of PDB like to store atom partial charges in these columns (according to the standard, these columns contain the element symbol and formal charges).

const char* BALL::PDBFile::PDBFile::Option::STORE_SKIPPED_RECORDS [static]

Store skipped records in info.

If this option is set, all unparsed records will end up in the skipped record list of info.

See also:

Default::STORE_SKIPPED_RECORDS

const char* BALL::PDBFile::PDBFile::Option::STRICT_LINE_CHECKING [static]

Enable strict line checking.

[Not yet implemented] This option turns line checking on or off. Line checking is a very simple test for the correct length of input lines. The default is to keep line checking turned off.

See also:

Default::LINE_CHECKING

const char* BALL::PDBFile::PDBFile::Option::VERBOSITY [static]

The verbosity level.

Use integer values with this option. 0 = terse

99 = tell me everything

See also:

Default::VERBOSITY