PDB Struct Reference

flags that incluence the behaviour of the PDBReader and PDBWriter More...

#include <pdb_io.hh>

Static Public Member Functions
static void	PushFlags (unsigned int flags)
static unsigned int	Flags ()
static void	PopFlags ()
static PDB &	Instance ()
static void	PushFlags (unsigned int flags)
static unsigned int	Flags ()
static void	PopFlags ()
static PDB &	Instance ()
Data Fields
std::stack< unsigned int >	fstack
Static Public Attributes
static const unsigned int	SKIP_FAULTY_RECORDS
static const unsigned int	NO_HETATMS
static const unsigned int	WRITE_MULTIPLE_MODELS
static const unsigned int	PQR_FORMAT
static const unsigned int	JOIN_SPREAD_ATOM_RECORDS
static const unsigned int	CALPHA_ONLY

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Detailed Description

flags that incluence the behaviour of the PDBReader and PDBWriter

Definition at line 29 of file pdb_io.hh.

---

Member Function Documentation

static unsigned int Flags

(

)

[static]

static unsigned int Flags

(

)

[static]

static PDB& Instance

(

)

[static]

static PDB& Instance

(

)

[static]

static void PopFlags

(

)

[static]

static void PopFlags

(

)

[static]

static void PushFlags

(

unsigned int

flags

)

[static]

static void PushFlags

(

unsigned int

flags

)

[static]

---

Field Documentation

static const unsigned int CALPHA_ONLY [static]

only import C-alpha atoms

Definition at line 70 of file pdb_io.hh.

std::stack< unsigned int > fstack

Definition at line 78 of file pdb_io.hh.

static const unsigned int JOIN_SPREAD_ATOM_RECORDS [static]

Join atom records into one residue, even if the atom records are not sequential.

This is useful in the following case:

    /// ATOM     43  N  AALA P   4
    /// ATOM     45  CA AALA P   4 
    /// ATOM     47  C  AALA P   4
    /// ATOM     48  O  AALA P   4
    /// ATOM     49  N  APRO P   5
    /// ATOM     50  CD APRO P   5
    /// ATOM     53  CA APRO P   5
    /// ATOM     55  CB APRO P   5
    /// ATOM     58  CG APRO P   5
    /// ATOM     61  C  APRO P   5
    /// ATOM     62  O  APRO P   5
    /// ATOM    550  CB AALA P   4
    /// 

By default, the atom 550 will start a new residue instead of being joined with atoms 43-48 into one residue.

Definition at line 67 of file pdb_io.hh.

static const unsigned int NO_HETATMS [static]

do not import HETATM records

Definition at line 37 of file pdb_io.hh.

static const unsigned int PQR_FORMAT [static]

enable for PQR

Definition at line 43 of file pdb_io.hh.

static const unsigned int SKIP_FAULTY_RECORDS [static]

skip faulty records This flag tells the PDB loader to ignore faulty records. By default, faulty records abort import.

Definition at line 34 of file pdb_io.hh.

static const unsigned int WRITE_MULTIPLE_MODELS [static]

enable writing of multiple models

Definition at line 40 of file pdb_io.hh.

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

• stage/include/ost/io/mol/pdb_io.hh
• stage/include/ost/io/pdb_io.hh