Input file parser for ForceBalance jobs. More...

Detailed Description

Input file parser for ForceBalance jobs.

Additionally, the location for all default options.

Although I will do my best to write good documentation, for many programs the input parser becomes the most up-to-date source for documentation. So this is a great place to write lots of comments for those who implement new functionality.

There are two types of sections for options - GENERAL and TARGET. Since there can be many fitting targets within a single job (i.e. we may wish to fit water trimers and hexamers, which constitutes two fitting targets) the input is organized into sections, like so:

$options
gen_option_1 Big
gen_option_2 Mao
$target
tgt_option_1 Sniffy
tgt_option_2 Schmao
$target
tgt_option_1 Nifty
tgt_option_2 Jiffy
$end

In this case, two sets of target options are generated in addition to the general option.

(Note: "Target" used to be called "Simulation". Backwards compatibility is maintained.)

Each option is meant to be parsed as a certain variable type.

String option values are read in directly; note that only the first two words in the line are processed
Some strings are capitalized when they are read in; this is mainly for function tables like OptTab and TgtTab
List option types will pick up all of the words on the line and use them as values, plus if the option occurs more than once it will aggregate all of the values.
Integer and float option types are read in a pretty straightforward way
Boolean option types are always set to true, unless the second word is '0', 'no', or 'false' (not case sensitive)
Section option types are meant to treat more elaborate inputs, such as the user pasting in output parameters from a previous job as input, or a specification of internal coordinate system. I imagine that for every section type I would have to write my own parser. Maybe a ParsTab of parsing functions would work. :)

To add a new option, simply add it to the dictionaries below and give it a default value if desired. If you add an entirely new type, make sure to implement the interpretation of that type in the parse_inputs function.

Author: Lee-Ping Wang

Date: 11/2012