Skeleton for network tests; repex for MS outer

jhprinz · May 17, 2015 · Mar 25, 2015 · Mar 25, 2015 · Mar 31, 2015 · Mar 31, 2015
commit 046a5c7bc1792a1baffe144f995526dbed1c757a
diff --git a/openpathsampling/analysis/network.py b/openpathsampling/analysis/network.py
@@ -55,13 +55,13 @@ def __init__(self, trans_info):
         self.outer_ensembles = []
         states, interfaces, names, orderparams = zip(*trans_info)
         all_states = paths.volume.join_volumes(states)
-        all_states.name = "All states"
+        all_states.name = "all states"
         for (state, ifaces, name, op) in trans_info:
             state_index = states.index(state)
             state.name = name
             other_states = states[:state_index]+states[state_index+1:]
             union_others = paths.volume.join_volumes(other_states)
-            union_others.name = "All states except " + str(name)
+            union_others.name = "all states except " + str(name)
 
             self.from_state[state] = paths.RETISTransition(
                 stateA=state, 
@@ -89,9 +89,12 @@ def __init__(self, trans_info):
         # default is only 1 MS outer, but in principle you could have
         # multiple distinct MS outer interfaces
         self.ms_outers = [paths.ensemble.join_ensembles(self.outer_ensembles)]
-        # TODO: set up repex
-
-        pass
+        self.movers['msouter_repex'] = [
+            paths.ReplicaExchangeMover(
+                ensembles=[trans.ensembles[-1], self.ms_outers[0]]
+            )
+            for trans in self.from_state.values()
+        ]
 
 
 #    def disallow(self, stateA, stateB):

diff --git a/openpathsampling/tests/testnetwork.py b/openpathsampling/tests/testnetwork.py
@@ -0,0 +1,48 @@
+import os
+import numpy as np
+
+from nose.tools import (assert_equal, assert_not_equal, assert_items_equal,
+                        assert_almost_equal, raises)
+from nose.plugins.skip import Skip, SkipTest
+from test_helpers import true_func, assert_equal_array_array, make_1d_traj
+
+import openpathsampling as paths
+from openpathsampling.analysis.network import *
+from openpathsampling import VolumeFactory as vf
+
+class testMSTISNetwork(object):
+    def setup(self):
+        xval = paths.CV_Function(name="xA", fcn=lambda s : s.xyz[0][0])
+        stateA = paths.LambdaVolume(xval, float("-inf"), -0.5)
+        stateB = paths.LambdaVolume(xval, -0.1, 0.1)
+        stateC = paths.LambdaVolume(xval, 0.5, float("inf"))
+
+        ifacesA = vf.LambdaVolumeSet(xval, float("-inf"), [-0.5, -0.4, -0.3])
+        ifacesB = vf.LambdaVolumeSet(xval, [-0.2, -0.15, -0.1], [0.2, 0.15, 0.1])
+        ifacesC = vf.LambdaVolumeSet(xval, [0.5, 0.4, 0.3], float("inf"))
+
+        self.mstis = MSTISNetwork([
+            (stateA, ifacesA, "A", xval),
+            (stateB, ifacesB, "B", xval),
+            (stateC, ifacesC, "C", xval)
+        ])
+
+
+        self.traj = {}
+        #self.traj['AA']
+        #self.traj['AB']
+        #self.traj['BA']
+        #self.traj['BB']
+        #self.traj['BC']
+        #self.traj['CB']
+        #self.traj['CC']
+        # A->C magically jumps over B
+        #self.traj['AC']
+        #self.traj['CA']
+        pass
+
+    def test_trajectories(self):
+        pass
+
+    def test_ms_outers(self):
+        pass