From: Miguel <mi...@jm...> - 2006-05-10 18:28:03
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> So something like this (if you prefer to predefine things): > > set defaultAltLoc 1A 2B 3B 4C > load =22filename=22 Yes, something like that. Or, maybe set altLoc =22ABBC=22 > Heaven forbid that on top of that there are multiple models with > multiple altlocs, You are right ... what a disaster it would be with multiple models. > Yes, I suspect this is the more flexible way to go. Then you would > > select altloc=3DA > > meaning always =22locations with only the default or specifically A=22.= > > That wouldn't be so bad. > > How are different =22runs=22 specified? Individual atoms are tagged with an altLoc identifier ... space or 'A', 'B', 'C', etc. Generally, all of the ' ' atoms are together, followed the 'A's, then the= 'B's. When the atoms switch back to ' ' then we have reached the end of a 'run'= . Basically, the software would need to read through the file and 'guess' what constitutes a 'run'. Jan can probably tell us the 'worst cases' in terms of number of runs in = a file and the maximum number of alternates within a run. Miguel |