Virtual Computational Chemistry Laboratory

Input data Output results Examples List List of key words



Basic Knowledge

KEYWORD

The Java program provides to C++ program a cfg file. This file contains a collection of expressions (commands) that specify C++ program  the data analysis options. The general structure of a command in cfg file is:

KEYWORD = VALUE, where

KEYWORD  is a name of parameter (in capital case) and
VALUE is the value of the parameter.

The expression KEYWORD = VALUE should not contain spaces, tabs and end of lines, except those that are defined by the syntax of this  parameter class. Separation of expressions is done by end of line ë\ní. All parameters have default values that are determined in C++ program. The cfg file contains only parameters whose default values were changed. Values of all parametersare printed in output file.

The neural network software includes several classes of parameters.

Integer

The class that operates with integer numbers. The VALUE should be integer. There are min and max values of this parameter. The Java and/or C++ program will generate error if a value selected by the user is outside its range determined in C++ program.

Examples of Integer parameters:

MODE=1
TEST=0
PRINT=1024

Choice

The simplest version of the Integer class. The most simple VALUE  are

off {0} -- option is unavailable
on  {1} -- option is available
 

Float

Th class of params that operates with real numbers. The VALUE can be integer or float (any format, including scientific notation). There are min and max values of this parameter. The Java and/or C++ program will generate error if a value selected by the user is outside its range determined in C++ program.

Examples of Float parameters:

LIMIT=0.01
RATE=1E-2

Binary

This parameter handle input of binary options. It indicate which bins are should be set ON/OFF. The VALUE can use one of two syntaxies:

INCLUDE=0100100111
or
INCLUDE=2 4 7-9

In the first case ON/OFF status of each bin is indicated explicitly. In the second case, only numbers of bins that should be set ON are indicated. The additional equivalent notations for this setting are:

INCLUDE=2 4 7 8-9
INCLUDE=2 4 7 8 9

There are also two specific KEYWORDS used in cfg file.

STOP This keyword indicate end of one task for analysis.

This keyword is convenient if somebody would like to perform a batch of analysis using the same cfg file. The C++ program will keep information about all parameters that were identified before STOP and will re-use them for new calculations. For example, if you would like to perform FIT and LOO analysis of data
 
You can do two requests

ANALYSIS=0
LAYERS=3 7 2 1
ITERATIONS=2000
STOP
END

ANALYSIS=0
LAYERS=3 7 2 1
ITERATIONS=2000
LOO=1
STOP
END

or you can modify cfg file and perform only one request

ANALYSIS=0
LAYERS=3 7 2 1
ITERATIONS=2000
STOP
LOO=1
STOP
END
 
 
 

 

END The C++ program will stop analysis after this keyword and leave the rest of cfg file untouched.

// You can use the double slesh in the beginning of a line  to ignore this line.

The on-line version of the program does not allow to have batch processing. An interactive access to these features is possible only to registered users on their request.

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