diff --git a/CADETMatch.pyproj b/CADETMatch.pyproj index 241dc88..d4be1c6 100644 --- a/CADETMatch.pyproj +++ b/CADETMatch.pyproj @@ -12,7 +12,7 @@ {888888a0-9f3d-457c-b088-3a5042f75d52} Standard Python launcher CondaEnv|CondaEnv|pymoo_devel - "F:\cadet_release_test\search\mcmc\stage2\non.json" 12 + "C:\Users\kosh\Downloads\cadetmatch_test\ds_cex.json" 12 False true diff --git a/CADETMatch/transform/auto_keq.py b/CADETMatch/transform/auto_keq.py index 53368e2..26c2fc0 100644 --- a/CADETMatch/transform/auto_keq.py +++ b/CADETMatch/transform/auto_keq.py @@ -150,15 +150,25 @@ def setSimulation(self, sim, seq, experiment): ): location = self.parameter["location"] - comp = self.parameter["component"] - bound = self.parameter["bound"] - - unit = self.getUnit(location[0]) - boundOffset = util.getBoundOffset(sim.root.input.model[unit]) - - position = boundOffset[comp] + bound - sim[location[0].lower()][position] = values[0] - sim[location[1].lower()][position] = values[1] + try: + comp = self.parameter["component"] + bound = self.parameter["bound"] + index = None + except KeyError: + index = self.parameter["index"] + bound = None + + if bound is not None: + unit = self.getUnit(location[0]) + boundOffset = util.getBoundOffset(sim.root.input.model[unit]) + + position = boundOffset[comp] + bound + sim[location[0].lower()][position] = values[0] + sim[location[1].lower()][position] = values[1] + + if index is not None: + sim[location[0].lower()][index] = values[0] + sim[location[1].lower()][index] = values[1] return values, headerValues @@ -188,25 +198,36 @@ def getHeaders(self): location = self.parameter["location"] nameKA = location[0].rsplit("/", 1)[-1] nameKD = location[1].rsplit("/", 1)[-1] - bound = self.parameter["bound"] - comp = self.parameter["component"] + bound = self.parameter.get("bound", None) + index = self.parameter.get("index", None) + comp = self.parameter.get("comp", None) headers = [] - headers.append("%s Comp:%s Bound:%s" % (nameKA, comp, bound)) - headers.append("%s Comp:%s Bound:%s" % (nameKD, comp, bound)) - headers.append("%s/%s Comp:%s Bound:%s" % (nameKA, nameKD, comp, bound)) + if bound is not None: + headers.append("%s Comp:%s Bound:%s" % (nameKA, comp, bound)) + headers.append("%s Comp:%s Bound:%s" % (nameKD, comp, bound)) + headers.append("%s/%s Comp:%s Bound:%s" % (nameKA, nameKD, comp, bound)) + if index is not None: + headers.append("%s Comp:%s Index:%s" % (nameKA, comp, index)) + headers.append("%s Comp:%s Index:%s" % (nameKD, comp, index)) + headers.append("%s/%s Comp:%s Index:%s" % (nameKA, nameKD, comp, index)) return headers def getHeadersActual(self): location = self.parameter["location"] nameKA = location[0].rsplit("/", 1)[-1] nameKD = location[1].rsplit("/", 1)[-1] - bound = self.parameter["bound"] - comp = self.parameter["component"] + bound = self.parameter.get("bound", None) + index = self.parameter.get("index", None) + comp = self.parameter.get("comp", None) headers = [] - headers.append("%s Comp:%s Bound:%s" % (nameKA, comp, bound)) - headers.append("%s/%s Comp:%s Bound:%s" % (nameKA, nameKD, comp, bound)) + if bound is not None: + headers.append("%s Comp:%s Bound:%s" % (nameKA, comp, bound)) + headers.append("%s/%s Comp:%s Bound:%s" % (nameKA, nameKD, comp, bound)) + if index is not None: + headers.append("%s Comp:%s Index:%s" % (nameKA, comp, index)) + headers.append("%s/%s Comp:%s Index:%s" % (nameKA, nameKD, comp, index)) return headers def setBounds(self, parameter, lb, ub): diff --git a/CADETMatch/version.py b/CADETMatch/version.py index 1d1668b..0d3ab97 100644 --- a/CADETMatch/version.py +++ b/CADETMatch/version.py @@ -18,5 +18,5 @@ __email__ = "w.heymann@fz-juelich.de" __license__ = "GNU General Public License v3 (GPLv3)" __copyright__ = "2020 %s" % __author__ -__version__ = "0.8.9" +__version__ = "0.8.10" __uri__ = "https://github.com/modsim/CADET-Match"