Lines Matching refs:calculate
1092 # bug fix: calculate hbonds can fail when group does not have O or OXT atoms
1252 # new feature: ASimpleJvxlWriter can calculate the volume of the surface
1254 # new feature: ASimpleJvxlWriter can calculate the area of the surface
1515 # load =1crn;calculate straightness;color "bwr" range 0 1;color straightness
1562 # new feature: calculate hbonds {*} {*}
1742 # bug fix: Jmol state command "calculate surfaceDistance WITHIN ({...})" not passing compiler
2003 # new feature: calculate pointGroup
2008 # new feature: calculate pointGroup -- preliminary only -- untested
2304 # calculate straightness;color straightness
2383 # calculate straightness # must be invoked first;
2873 # calculate aromatic
3157 # bug fix: state: calculate hbonds not saved
3158 # bug fix: state: calculate surfaceDistance WITHIN (({....}))
3294 # bug fix: calculate hbonds for trajectories
3296 # bug fix: calculate hbonds broken in 11.3.58 (missing model field in BioPolymer)
3298 # bug fix: calculate polymers (never documented) not necessary -- calculate structure suffices
3299 # bug fix: calculate structure updated for ignoring jmolDataFrames and using currently selected ato…
3496 # bug fix: calculate surfaceDistance broken for 11.3.48
3608 # deprecated: calculate surface (equates to surfaceDistance WITHIN)
3609 # deprecated: calculate surface {...} (equates to surfaceDistance FROM)
3611 # new feature: calculate surfaceDistance FROM {atomExpression}
3612 # new feature: calculate surfaceDistance WITHIN {atomExpression}
3618 # new feature: calculate surface {atomExpression}
3625 # new feature: calculate polymers
3765 # similar to calculate aromatic, except it's isolated to this set of connections; implicit modifyOn…
3767 # select *; calculate aromatic
4056 # bug fix: calculate aromatic for N and O refined
4111 # new feature: calculate aromatic # calculates reasonable aromatic double/single alternation.
4647 # dipole calculate molecular # from "center of gravity" of charges calculation
4766 # bug fix for state after calculate surface, calculate hbonds, configuration, dynamic variable defi…