Allow WESS and WEED to detect when a simulation has been truncated (w…

…estpa#452)

* Modified 'wess' attr to a dataset, so additional iterations can be appended

* added a check to w_truncate for wess history, which also truncates reweighting events after the cutoff iter

* Walked back changes to w_truncate and added truncate logic to wess_driver.py and weed_driver.py

* reinstated last_reweighting attribute to ensure backwards compatibility

* removed reading in numpy array

src/westpa/westext/weed/weed_driver.py

@@ -95,7 +95,15 @@ def prepare_new_iteration(self):
 
         with self.data_manager.lock:
             weed_global_group = self.data_manager.we_h5file.require_group('weed')
+            reweighting_history_dataset = weed_global_group.require_dataset(
+                'reweighting_history', (1,), maxshape=(None,), dtype=int
+            )
             last_reweighting = int(weed_global_group.attrs.get('last_reweighting', 0))
+            if last_reweighting > n_iter:
+                last_reweighting = n_iter - 1
+                reweighting_history = reweighting_history_dataset[:]
+                reweighting_history = reweighting_history[reweighting_history < n_iter]
+                reweighting_history_dataset.resize((reweighting_history.size), axis=0)
 
         if n_iter - last_reweighting < self.reweight_period:
             # Not time to reweight yet
@@ -172,6 +180,8 @@ def prepare_new_iteration(self):
             for bin, newprob in zip(bins, binprobs):
                 bin.reweight(newprob)
 
+            reweighting_history_dataset.resize((reweighting_history_dataset.shape[0] + 1), axis=0)
+            reweighting_history_dataset[-1] = n_iter
             weed_global_group.attrs['last_reweighting'] = n_iter
 
         assert (

src/westpa/westext/wess/wess_driver.py

@@ -112,7 +112,15 @@ def prepare_new_iteration(self):
 
         with self.data_manager.lock:
             wess_global_group = self.data_manager.we_h5file.require_group('wess')
+            reweighting_history_dataset = wess_global_group.require_dataset(
+                'reweighting_history', (1,), maxshape=(None,), dtype=int
+            )
             last_reweighting = int(wess_global_group.attrs.get('last_reweighting', 0))
+            if last_reweighting > n_iter:
+                last_reweighting = n_iter - 1
+                reweighting_history = reweighting_history_dataset[:]
+                reweighting_history = reweighting_history[reweighting_history < n_iter]
+                reweighting_history_dataset.resize((reweighting_history.size), axis=0)
 
         if n_iter - last_reweighting < self.reweight_period:
             # Not time to reweight yet
@@ -197,6 +205,8 @@ def prepare_new_iteration(self):
                 if len(bin):
                     bin.reweight(newprob)
 
+            reweighting_history_dataset.resize((reweighting_history_dataset.shape[0] + 1), axis=0)
+            reweighting_history_dataset[-1] = n_iter
             wess_global_group.attrs['last_reweighting'] = n_iter
 
         assert (