latticematch/main.cpp, branch masterSmall script to calculate Lattice Matcheshttps://git.grois.info/latticematch/atom/main.cpp?h=master2016-03-22T15:23:56ZAdd special condition for hexagonal lattices.2016-03-22T15:23:56ZAndreas Groisandreas.grois@jku.at2016-03-22T15:23:56Zurn:sha1:151360da80b32b782e86a96b9c2200458fe58953
According to page 20 of T. Fritz, Molecular Architecture in Heteroepitaxially Grown Organic Thin Films one needs to treat hexagonal lattices specially, as for each sets of lattice vectors a1,a2 there exists a fully equivalent set given by a1'=a1, and a2'=a1-a2.
The latest change of the code checks if α is exactly a multiple of 60 degrees (except for the clearly nonsensical 180 and 0 degrees) and if that's the case, runs the main loop twice, with alpha set to 60° and 120°. By this, the mirror symmetry of the hexagonal lattice is preserved.
Add angle sets (disjoint ranges) - initial support2015-11-10T12:39:56ZAndreas Groisandreas.grois@jku.at2015-11-10T12:39:56Zurn:sha1:fc46d20e8411fe4b67269733f69d8a9dded4a42f
By adding a new angleset class, things get much easier to read. Also, the part of the previous commit that dealt with combining the individual ranges was kind of stupid.
Things missing:
o) functions to remove angle ranges from a set
o) deferred add functions, that allow adding multiple ranges without calling the O(n²) function angleset::combine() in between.
Combine and sort results2015-11-06T12:45:57ZAndreas Groisandreas.grois@jku.at2015-11-06T12:45:57Zurn:sha1:4aa67d78e9238a65eb94a762328465e2541fd4c4
This change introduces (experimental and not very clean) combining of results. It might be worth writing a disjoint angle range class to get cleaner code here, as the while loops at the end are quite far from being beautiful.
In addition the output ranges are sorted by their lower border. I'm using Lambda expressions for this, so C+11 is required.
Also, this is currently completely untested.
Readability improvements2015-11-06T09:39:21ZAndreas Groisandreas.grois@jku.at2015-11-06T09:39:21Zurn:sha1:05714900ad7c1638237749e88faae3ecdb19649e
As the most important part of the formulas are the signs, factorizing greatly helps readability.
Also, some other polishing.
Fix year for all source code files.2015-11-04T12:04:58ZAndreas Groisandreas.grois@jku.at2015-11-04T12:04:58Zurn:sha1:1f2877fc015daa5a5ec51bca090f5639af7bb218
An obvious copy&paste error. Probably not the only one in this program...
Github... I'm not yet used to it.2015-11-03T16:08:17ZAndreas Groisandreas.grois@jku.at2015-11-03T16:08:17Zurn:sha1:d1d98f27fd45d044b3a5d8d44ff3c7b9750e5887Initial Commit. Still full of bugs, and not very pretty.2015-11-03T15:41:15ZAndreas Groisandreas.grois@jku.at2015-11-03T15:41:15Zurn:sha1:cd4d403e39e4abbc87a95105e4ebccf737623338