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8.3.5 PBE WRITE Command


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


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:

Unit number to which the file will be written.
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.
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.
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.
Specifies the use of the potential grid.
Specifies the use of charge density grid.
Specifies the use of the X axis dielectric grid.
Specifies the use of the Y axis dielectric grid.
Specifies the use of the Z axis dielectric grid.
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.
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.