Fix keq not accepting index (thanks to a bug report from the forums)

Bumped version number

CADETMatch.pyproj

@@ -12,7 +12,7 @@
     <ProjectTypeGuids>{888888a0-9f3d-457c-b088-3a5042f75d52}</ProjectTypeGuids>
     <LaunchProvider>Standard Python launcher</LaunchProvider>
     <InterpreterId>CondaEnv|CondaEnv|pymoo_devel</InterpreterId>
-    <CommandLineArguments>"F:\cadet_release_test\search\mcmc\stage2\non.json" 12</CommandLineArguments>
+    <CommandLineArguments>"C:\Users\kosh\Downloads\cadetmatch_test\ds_cex.json" 12</CommandLineArguments>
     <EnableNativeCodeDebugging>False</EnableNativeCodeDebugging>
     <SuppressConfigureTestFrameworkPrompt>true</SuppressConfigureTestFrameworkPrompt>
     <InterpreterArguments>

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):

CADETMatch/version.py

@@ -18,5 +18,5 @@
 __email__ = "[email protected]"
 __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"