6 Commits

Author	SHA1	Message	Date
Greg Landrum	051a4deb12	add tests for the new param objects from java	2016-11-05 20:03:25 +01:00
Greg Landrum	4315388f77	Add a parameters structure for controlling the embedding options. (#1121) ... * initial version; no actual testing yet * start on tests * rename seed->randomSeed; add tests * add support in java wrapper * add support in python wrapper * initial version; no actual testing yet * start on tests * rename seed->randomSeed; add tests * add support in java wrapper * add support in python wrapper * yapf * document the parameter object; introduce pre-defined const objects for ETDG, ETKDG, and KDG * this is why we write tests * swig did not like the initialization in the header file	2016-11-01 11:39:03 +01:00
Greg Landrum	cb710340a1	Support ETKDG from within the SWIG wrappers (#1010) ... * add test files * add seed to the mol name so that it is obvious * add support (and tests) for ETKDG to Java	2016-08-08 11:08:55 +02:00
Greg Landrum	40908a43da	mmff into SWIG wrapper. first tests ... note: these changes remove some direct ff-manipulation functionality that was present previously	2013-10-12 16:24:18 +02:00
Greg Landrum	0b83ef0097	get java tests working	2013-09-24 07:55:11 -04:00
Greg Landrum	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00