moldyn

mirror of https://github.com/arcan1s/moldyn.git synced 2025-06-28 23:01:43 +00:00

Files

arcan1s 38eb392e32 + added dependecies

+ added oxygen docs building
+ added versioning
* some optimization

2014-01-26 06:17:14 +04:00

src

+ added dependecies

2014-01-26 06:17:14 +04:00

CMakeLists.txt

fix building

2014-01-26 04:39:33 +04:00

radf.cmake

+ added dependecies

2014-01-26 06:17:14 +04:00

README

+ added dependecies

2014-01-26 06:17:14 +04:00

README

radf - program that calculates radial distribution function (RDF) or radial-angles 
distribution function (RADF)

Usage:
  radf -i INPUT -s FIRST,LAST -c X,Y,Z -at ... -o OUTPUT [ -r MIN,MAX ] [ -rs R_STEP ] 
                   [ -a MIN,MAX ] [ -as ANG_STEP ] [ -m ] [ -l LOGFILE ] [ -q ] [ -h ]

Parametrs:
  -i          - mask of input files
  -s          - trajectory steps (integer)
  -c          - cell size (float), A
  -a5         - atom types (integer). Format: 'ATOM1-ATOM2' or 'A1,A2,A3-B1,B2,B3' 
                (will enable RDF calculation for center mass automaticaly)
  -o          - output file name
  -r          - minimal and maximal radii for analyze (float), A. Default is '2.0,15.0'
  -rs         - radius step for analyze (float), A. Default is '0.2'
  -a          - minimal and maximal angles for analyze (float), deg. Default is '0.0,90.0'
  -as         - angle step for analyze (float), deg. This option will enable RADF 
                calculation automaticaly
  -m          - matrix output enable
  -l          - log enable
  -q          - quiet enable
  -h          - show this help and exit