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