usage: angle.py [-h]
[-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
[-m atom1 center atom3] [-c atom1 center atom3 increment]
[-s atom1 center atom3 angle] [-r] [-o output destination]
[input file [input file ...]]
measure or modify 1-2-3 angles
positional arguments:
input file a coordinate file
optional arguments:
-h, --help show this help message and exit
-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
file format of input - xyz is assumed if input is stdin
-m atom1 center atom3, --measure atom1 center atom3
measure and print 1-2-3 angle (1-indexed)
-c atom1 center atom3 increment, --change atom1 center atom3 increment
change 1-2-3 angle by the amount specified
-s atom1 center atom3 angle, --set atom1 center atom3 angle
set 1-2-3 angle to the amount specified
-r, --radians work with radians instead of degrees
-o output destination, --output output destination
output destination
$INFILE will be replaced with the name of the input file
Default: stdout