#! /bin/csh -f echo " " echo "ptraj: analyze fluctuation matrices" if( ! $?TESTptraj ) set TESTptraj = "../../bin/ptraj" $TESTptraj 1rrb_vac.prmtop ptraj.in >& ptraj.out || goto error ../dacdif -r 1.e-5 1rrb_vac_distmat.dat.save 1rrb_vac_distmat.dat # following not expected to PASS, since the sign of the eigenvector is # arbitrary: # ../dacdif -r 2.e-5 1rrb_vac_mwcovarmat_evecs.dat.save 1rrb_vac_mwcovarmat_evecs.dat # ../dacdif -r 1.e-5 1rrb_vac_distcovarmat_evecs.dat.save 1rrb_vac_distcovarmat_evecs.dat /bin/rm -f 1rrb_vac_mwcovarmat.dat 1rrb_vac_mwcovarmat_evecs.dat 1rrb_vac_distcovarmat_evecs.dat exit(0) error: echo " ${0}: Program error" echo " " exit(1)