RWBROOK interface functions: Alphabetical Function Index.
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. |