structure analysis on the command line

This is a simple tool to help compare structures and compute rajectory data on the command line.

Getting started

How?

edit FC in Makefile (default gfortran)
run struca -h to see all options

available features:

quaternion RMSD & alignment (all-atom)
comparison of all unique internal coordinates + statistik
comparison of H-bonds
comparison of Rotational constants
request custom primitives for analysis (bonds/angles/torsions)
print internal coordinates, H-bonds, Rotational constants for single molecule
rudimentary trajectory analysis
now includes the geom_util library

prerequisites

BLAS/LAPACK: performance not critical, any library will suffice
Fortran compiler: developed and tested with gfortran and ifort.
git: git is needed to include the git version in the output.

scientific references

RMSD quaternion fit: DOI:10.1002/jcc.20110
cite code as (suggestion): H.Kruse www.github/hokru/struca V. git version