********> bugfix.39 Author: Bill Ross Date: 7/15/99 Programs: Leap Severity: Moderate Description: Leap crashes in solvatecap on Compaq/DEC alpha, may place waters with too-close contacts or (more likely) omit some waters from cap on other machines. Cause: Solvent atom radii not initialized. Fix: Make the following change to tools.c: --------------------------------------------------------------------------- *** OLD tools.c --- NEW tools.c *************** *** 1157,1162 BEGIN zToolBuildSoluteArray( uSolute, dCloseness, &vaSolute ); UnitGetBox( uSolvent, &dXSolvent, &dYSolvent, &dZSolvent ); --- 1157,1163 ----- BEGIN zToolBuildSoluteArray( uSolute, dCloseness, &vaSolute ); + zToolSetTempRadii( uSolvent ); UnitGetBox( uSolvent, &dXSolvent, &dYSolvent, &dZSolvent ); ---------------------------------------------------------------------------