8.3.5 PBE WRITE Command

Syntax

     PBE WRITE [UNIT unit] [TITLE string del] { ALL   }
                                              { PHI   }
                                              { RHO   }
                                              { EPSX  }
                                              { EPSY  }
                                              { EPSZ  }
                                              { KAPPA }
     
               [X range] [Y range] [Z range] [LINEsz int] [CARD]
                                                          [FILE]
     
     range ::= [[int]:[int]]

Function

This command is used to write the entire Poisson-Boltzmann data structure to a binary file, or it can be used to write one of the grids to an output file in either binary or text format. The binary format for the grids is compatible with the PLT2 program, so that contour maps of sections of potentials or other grids can be made.

N.B. the behavior of this command changes depending on whether ALL is specified, so please take note of these confusing changes as described below.

The options have the following meaning:

Option

Purpose

UNIT

Unit number to which the file will be written.

CARD

FILE

These two options control whether the output is in binary or text form. CARD specifies text form, and FILE specified binary. The default is text format, except for the ALL option.

TITLE

Specifies an output file title. It is used for the text format or writing the entire Poisson-Boltzmann data structure. You may specify three slashes, “///”, as a line delimiter, so multi-line titles can be specified.

ALL

When ALL is specified, this command is used to write the entire Poisson-Boltzmann data structure to a file in binary format. Use of this option make specification of the UNIT and TITLE options mandatory, and you cannot specify the X, Y, Z, LINESZ, CARD, or other data array name.

PHI

Specifies the use of the potential grid.

RHO

Specifies the use of charge density grid.

EPSX

Specifies the use of the X axis dielectric grid.

EPSY

Specifies the use of the Y axis dielectric grid.

EPSZ

Specifies the use of the Z axis dielectric grid.

KAPPA

Specifies the use of dielectric independent Debye-Huckel constant array.

X range

Y range

Z range

Specifies the range of indices to be output for X, Y, Z. Counting starts from zero and ends with the number of grid points minus one.

LINESZ

Specifies the maximum number of characters per line for the text output. The default is 130.

At least one of RHO, PHI, EPSX, EPSY, EPSZ, KAPPA must be specified.