CCP4 Coordinate Library Project

Function name Old name Action

AutoSerials ***** Switches On/Off the regime of automatic generation of atom serial numbers at reading from PDB ASCII file.

CvAnisou1 CvAnisou Converts between crystallographic bs and orthogonal Us or the other way round for a given channel.

RBCell1 RBCell Retrieves the crystal cell properties from a channel.

RBCell2 ***** Retrieves the crystal cell properties and orthogonalization code from a channel.

RBFrac3 RBFrac2 Sets the crystal cell properties and calculates the orthogonal-fractional transformation matrices for a channel.

RBFRO1n RBFRO1 Calculates the matrices for standard orthogonalisations and the cell volume for a channel.

RBRInv RBRInv Inverts a 4x4 matrix.

RBRORF2n RBRORF2 Stores/retrieves the fractionalising and orthogonalising 4x4 matrices, as well as the orthogonalisation code into/from a channel.

RBSpGrp1 RBSpGrp Reads the space group identifier from a channel.

Res3to1 Res3to1 Returns the 3-character or 1-character residue codes.

SetReadCoords ***** Switches On/Off reading the atomic coordinates from a coordinate file.

SimRWBROOK ***** Switches On/Off the regime of exact following the old FORTRAN rwbrook.f's way of issuing the messages and warnings.

XYZAdvance1 XYZAdvance Advances the internal channel pointer to the next atom in the channel.

XYZAtom1 XYZAtom Reads or writes the atom identification: name, residue name, chain name and other data, from/to a channel.

XYZBksp XYZBksp Sets the internal channel pointer on the previous atom in the channel ("backspaces" a file).

XYZClose XYZClose Closes a channel: purges content of output channels onto disk and disposes all channel's data.

XYZCoord1 XYZCoord Reads or writes the atom coordinates, occupancy and temperature factor, from/to a channel.

XYZCopy ***** Copies the specified data from one channel to another.

XYZDelete ***** Deletes the specified data from a channel.

XYZInit XYZInit General initialization of the Library.

XYZOpen XYZOpen Associates a logical coordinate file name with a channel. If the file is to be opened for input, it is read and the hierarchical coordinate struicture is created in RAM.

XYZOpen1 ***** Associates a physical coordinate file name with a channel. If the file is to be opened for input, it is read and the hierarchical coordinate struicture is created in RAM.

XYZQuit ***** General deinitialization of the Library.

XYZRewd XYZRewd Resets the internal channel pointer into initial "before-the-first" position ("rewinds" a file).

XYZSeek ***** Sets the internal channel pointer into a certain position.

XYZSetHet ***** Converts the current atom in a channel into 'Het-atom' (PDB 'HETATM' card).

XYZSetName ***** Changes the file name associated with a channel.

XYZSetTer ***** Converts the current atom in a channel into chain terminator (PDB 'TER' card).

XYZSetType ***** Changes the type and/or the read/write mode of a channel.

XYZWrite ***** Purges the content of a channel into a disk file.

WBCell1 WBCell Sets the crystal cell properties and calculates the orthogonal-fractional transformation matrices for a channel.

WBSpGrp1 WBSpGrp Sets the space group identifier for a channel.

WRemark1 WRemark Writes a "remark" line into channel. "Remark" may be any valid PDB record.