Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Jmol.___JmolVersion="15.2.73" // P also 14.32.73
new feature: MODELKIT SPACEGROUP "123" or MODELKIT SPACEGROUP 123 -- allows setting of the space group after loading -- accepts any name of a space group accepted by the spacegroup() function or a number from 1 to 230 -- note that some space group names have extensions: "6:a", "6:b", "6:c". If these are given simply as "6" or the number 6, then one of these options will be used. -- will not set the space group if the current unit cell is not appropriate for the given space group -- can accept semicolon-separated Jones-Faithful operation listing: "x,y,z;-x,-y,-z" which can be obtained for any space group by: x = spaceGroup("6:c").spaceGroupInfo.operationsXYZ.join(";") or for the current space group by x = _M.symmetryOperations.join(";") -- using operation lists is recommended over using names, as this covers all possible space groups and avoids any ambiguity in settings new feature: MODELKIT SPACEGROUP "123" packed -- also packs the unit cell after assigning the space group new feature: MODELKIT PACKED -- packs the unit cell new feature: MODELKIT ADD {xxx} PACKED -- packs the unit cell just for the specified subset of atoms new feature: x = spacegroup("123") or spacegroup(123) -- returns a map containing keys: HallSymbol HermannMauguinSymbol crystalClass ita itaFull operationCount operationsXYZ -- note that some space group names have extensions: "6:a", "6:b", "6:c". If these are given simply as "6" or the number 6, then one of these options will be delivered. -- if a space group name is given that is not recognized, such as "6:d" or "400", "?" will be returned. new feature: x = spacegroup("x,y,z;-x,y,z") -- similar to spacegroup("123") but finds the space group with this set of operations new feature: x = spacegroup("x,y,z&-x,y,z") or spacegroup("&x,y,z;-x,y,z") or spacegroup("x,y,z;-x,y,z&") -- use of "&" instead of ";" or adding "&" at the beginning or end of the string -- gives an array of space group names for space groups that have AT LEAST these operators, maybe more -- for example: $ print spacegroup("-x,-y,-z;-x,y,z;-x,-y,z;x,y,-z;-x,-y,-z;-x,-y,z;-y,-x,z+1/2&").format("JSON") [ "131","226" ] new feature: x = spacegroup(6, [a, b, c, alpha, beta, gamma]) -- adding an array of unit cell parameters can sometimes help in distinguishing among space group settings, at least for simple cases where the setting is dependent upon the "unique" axis new feature: x = spacegroup("x,y,z;-x,y,z", [a, b, c, alpha, beta, gamma]) -- adding an array of unit cell parameters to an operator list will ensure that the returned space group is consistent with the given unit cell. For example, $ print spaceGroup("&x,y+1/2,z+1/2", [5,5,5,90,90,90]).count 64 $ print spaceGroup("&x,y+1/2,z+1/2", [5,5,6,90,90,90]).count 50 $ print spaceGroup("&x,y+1/2,z+1/2", [5,5,6,90,90,120]).count 0 because the second case does not include 14 matching cubic groups, and there are no hexaganol groups with this operation.
- Loading branch information