Dear Bob, Current Jmol does not recognize the hydrogen in water as belonging to water. As The hydrogens are in 'hoh' but not in 'water'.
This bug appears to have crept in between 14.0.11 and 14.0.12. Consider 7AHL which has 818 water oxygens and 1,636 water hydrogens, for 2,454 total water atoms. In recent Jmol's (tested 14.1.12_2014.03.27 and 14.0.13): - select water gives 818 atoms. INCORRECT should be 2,454 - select hoh gives 2,454 atoms. CORRECT - select _H and water gives 0 atoms. INCORRECT - select _H and hetero gives 1,636 atoms. ALL IN WATER In Jmol 14.0.4, 14.0.7, 14.0.11: - select water gives 2,454. CORRECT - select _H and water gives 1,636 atoms. CORRECT -Eric ------------------------------------------------------------------------------ Put Bad Developers to Shame Dominate Development with Jenkins Continuous Integration Continuously Automate Build, Test & Deployment Start a new project now. Try Jenkins in the cloud. http://p.sf.net/sfu/13600_Cloudbees _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
