Difference between revisions of "Sample header for your scripts"

Revision as of 17:49, 7 May 2014

Usually you may have to write your own scripts for plotting or some relatively simple calculations. Though in most of the time some software with GUI interface can fill your needs, a script of the job usually supports a mass executing of job (when you put it into a loop) which greatly save your valuable time and most importantly reduce disastrous artificial errors.

When you are writing your own tooling scripts, you are strongly to add an informative header so everyone including yourself using the script will know what is going on with it.

Sample:

 #########################################
 ## NAMD conf modified for calculating NAMD CG forces for each frame of a NPT simulation
 ## Forces will be integrated in unit of CG sites (details in cgforce_kev.tcl)
 ## Author: Jun Oct 2013
 ## Modified by Kevin Apr 2014 to output NAMD forces
 ## Usage: (1) copy all the parameters from namd production run to the new config file
 ##        (2) paste the following to the new config file
 ##        (3) modify input/output file names, number of atoms, number of frames
 ##        (4) run namd with the new config file: namd2 NPT-outputf.namd > result.log
 ## Output: X(3), F(3). 
 ## Units: X Ang, F Kcal/Mol Ang^{-1}
 ## Other Notes: associate with cgforce_kev.tcl by calling it
 ## Other Notes: no virial, no velocity
 ## Other Notes: 
 #########################################

Copy and add your information:

 #########################################
 ## Description: 
 ## Author: 
 ## Usage: 
 ## Input:
 ## Output:
 ## Units: 
 ## Other Notes: 
 #########################################

Note that "#" in the header sample is for commenting out the header inside your code. Remember to use correct syntax for comments for your code.