c c c ################################################### c ## COPYRIGHT (C) 1992 by Jay William Ponder ## c ## All Rights Reserved ## c ################################################### c c ############################################################# c ## ## c ## disgeo.i -- distance geometry bounds and parameters ## c ## ## c ############################################################# c c c bnd distance geometry upper and lower bounds matrix c vdwrad hard sphere radii for distance geometry atoms c vdwmax maximum value of hard sphere sum for an atom pair c compact index of local distance compaction on embedding c pathmax maximum value of upper bound after smoothing c use_invert flag to use enantiomer closest to input structure c use_anneal flag to use simulated annealing refinement c c real*8 bnd,vdwrad,vdwmax real*8 compact,pathmax logical use_invert logical use_anneal common /disgeo/ bnd(maxgeo,maxgeo),vdwrad(maxatm),vdwmax,compact, & pathmax,use_invert,use_anneal