Merge pull request #24 from wehs7661/refactor_w_combine

Refactoring codes for weight combination

docs/simulations.rst

@@ -282,9 +282,24 @@ include parameters for data analysis here.
   - :code:`acceptance`: (Optional, Default: :code:`metropolis`)
       The Monte Carlo method for swapping simulations. Available options include :code:`same-state`/:code:`same_state`, :code:`metropolis`, and :code:`metropolis-eq`/:code:`metropolis_eq`. 
       For more details, please refer to :ref:`doc_acceptance`.
-  - :code:`w_combine`: (Optional, Default: :code:`False`)
-      Whether to combine weights across multiple replicas for an weight-updating EEXE simulations. 
-      For more details, please refer to :ref:`doc_w_schemes`.
+  - :code:`w_combine`: (Optional, Default: :code:`None`)
+      The type of weights to be combined across multiple replicas in a weight-updating EEXE simulation. The following options are available:
+
+        - :code:`None`: No weight combination.
+        - :code:`final`: Combine the final weights.
+        - :code:`avg`: Combine the weights averaged over from last time the Wang-Landau incrementor was updated.
+
+      For more details about weight combination, please refer to :ref:`doc_w_schemes`.
+
+  - :code:`rmse_cutoff`: (Optional, Default: :code:`None`)
+      The cutoff for the root-mean-square error (RMSE) between the weights of the current iteration 
+      and the weights averaged over from the last time the Wang-Landau incrementor was updated.
+      For each replica, the RMSE between the averaged weights and the current weights will be calculated.
+      When :code:`rmse_cutoff` is specified, weight combination will be performed only if the maximum RMSE across all replicas
+      is smaller than the cutoff. Otherwise, weight combination is deactivated (even if :code:`w_combine` is specified)
+      because a larger RMSE indicates that the weights are noisy and should not be combined.
+      The default value is infinity, which means that weight combination will always be performed if :code:`w_combine` is specified.
+      The units of the cutoff are :math:`k_B T`.
   - :code:`N_cutoff`: (Optional, Default: 1000)
       The histogram cutoff. -1 means that no histogram correction will be performed.
   - :code:`n_ex`: (Optional, Default: 1)
@@ -352,7 +367,8 @@ include parameters for data analysis here.
 -------------------------------
 For convenience, here is a template of the input YAML file, with each optional parameter specified with the default and required 
 parameters left with a blank. Note that specifying :code:`null` is the same as leaving the parameter unspecified (i.e. :code:`None`).
-
+Note that the default value :code:`None` for the parameter :code:`rmse_cutoff` will be converted to
+infinity internally.
 
 .. code-block:: yaml
 
@@ -373,7 +389,8 @@ parameters left with a blank. Note that specifying :code:`null` is the same as l
     add_swappables: null
     proposal: 'exhaustive'
     acceptance: 'metropolis' 
-    w_combine: False
+    w_combine: null
+    rmse_cutoff: null
     N_cutoff: 1000
     n_ex: 1
     mdp_args: null

ensemble_md/cli/run_EEXE.py

@@ -19,7 +19,6 @@
 from datetime import datetime
 
 from ensemble_md.utils import utils
-from ensemble_md.utils import gmx_parser
 from ensemble_md.ensemble_EXE import EnsembleEXE
 
 
@@ -154,45 +153,64 @@ def main():
                 # Note after `get_swapping_pattern`, `states_` and `weights_` won't be necessarily
                 # since they are updated by `get_swapping_pattern`. (Even if the function does not explicitly
                 # returns `states_` and `weights_`, `states_` and `weights_` can still be different after
-                # the use of the function.) Therefore, here we create copyes for `states_` and `weights_`
+                # the use of the function.) Therefore, here we create copies for `states_` and `weights_`
                 # before the use of `get_swapping_pattern`, so we can use them in `histogram_correction`,
                 # `combine_weights` and `update_MDP`.
                 states = copy.deepcopy(states_)
                 weights = copy.deepcopy(weights_)
                 swap_pattern, swap_list = EEXE.get_swapping_pattern(dhdl_files, states_, weights_)  # swap_list will only be used for modify_coords  # noqa: E501
 
-                # 3-3. Calculate the weights averaged since the last update of the Wang-Landau incrementor.
-                # Note that the averaged weights are used for histogram correction/weight combination.
-                # For calculating the acceptance ratio (inside get_swapping_pattern), final weights should be used.
-                if EEXE.N_cutoff != -1 or EEXE.w_combine is True:
+                # 3-3. Perform histogram correction/weight combination
+                if wl_delta != [None for i in range(EEXE.n_sim)]:  # weight-updating
+                    print(f'\nCurrent Wang-Landau incrementors: {wl_delta}\n')
+
+                # (1) First we prepare the weights to be combined.
+                # Note that although averaged weights are sometimes used for histogram correction/weight combination,
+                # the final weights are always used for calculating the acceptance ratio.
+                if EEXE.N_cutoff != -1 or EEXE.w_combine is not None:
                     # Only when histogram correction/weight combination is needed.
                     weights_avg, weights_err = EEXE.get_averaged_weights(log_files)
+                    weights_input = EEXE.prepare_weights(weights_avg, weights)  # weights_input is for weight combination  # noqa: E501
 
-                # 3-4. Perform histogram correction/weight combination
-                # Note that we never use final weights but averaged weights here.
+                # (2) Now we perform histogram correction/weight combination.
                 # The product of this step should always be named as "weights" to be used in update_MDP
-                if wl_delta != [None for i in range(EEXE.n_sim)]:  # weight-updating
-                    print(f'\nCurrent Wang-Landau incrementors: {wl_delta}')
-                if EEXE.N_cutoff != -1 and EEXE.w_combine is True:
+                if EEXE.N_cutoff != -1 and EEXE.w_combine is not None:
                     # perform both
-                    weights_avg = EEXE.histogram_correction(weights_avg, counts)
-                    weights, g_vec = EEXE.combine_weights(weights_avg)  # inverse-variance weighting seems worse
-                    EEXE.g_vecs.append(g_vec)
-                elif EEXE.N_cutoff == -1 and EEXE.w_combine is True:
+                    if weights_input is None:
+                        # Then only histogram correction will be performed
+                        print('Note: Weight combination is deactivated because the weights are too noisy.')
+                        weights = EEXE.histogram_correction(weights, counts)
+                        _ = EEXE.combine_weights(weights, print_weights=False)[1]  # just to print the combiend weights
+                    else:
+                        weights_preprocessed = EEXE.histogram_correction(weights_input, counts)
+                        if EEXE.verbose is True:
+                            print('Performing weight combination ...')
+                        else:
+                            print('Performing weight combination ...', end='')
+                        weights, g_vec = EEXE.combine_weights(weights_preprocessed)  # inverse-variance weighting seems worse  # noqa: E501
+                        EEXE.g_vecs.append(g_vec)
+                elif EEXE.N_cutoff == -1 and EEXE.w_combine is not None:
                     # only perform weight combination
-                    print('\nNote: No histogram correction will be performed.')
-                    weights, g_vec = EEXE.combine_weights(weights_avg)  # inverse-variance weighting seems worse
-                    EEXE.g_vecs.append(g_vec)
-                elif EEXE.N_cutoff != -1 and EEXE.w_combine is False:
+                    print('Note: No histogram correction will be performed.')
+                    if weights_input is None:
+                        print('Note: Weight combination is deactivated because the weights are too noisy.')
+                        _ = EEXE.combine_weights(weights, print_weights=False)[1]  # just to print the combined weights
+                    else:
+                        if EEXE.verbose is True:
+                            print('Performing weight combination ...')
+                        else:
+                            print('Performing weight combination ...', end='')
+                        weights, g_vec = EEXE.combine_weights(weights_input)  # inverse-variance weighting seems worse
+                        EEXE.g_vecs.append(g_vec)
+                elif EEXE.N_cutoff != -1 and EEXE.w_combine is None:
                     # only perform histogram correction
-                    print('\nNote: No weight combination will be performed.')
-                    weights = EEXE.histogram_correction(weights_avg, counts)
+                    print('Note: No weight combination will be performed.')
+                    weights = EEXE.histogram_correction(weights_input, counts)
+                    _ = EEXE.combine_weights(weights, print_weights=False)[1]  # just to print the combined weights
                 else:
-                    weights_current = [gmx_parser.parse_log(log_files[i])[0][-1] for i in range(EEXE.n_sim)]
-                    w_for_printing = EEXE.combine_weights(weights_current)[1]
-                    print('\nNote: No histogram correction will be performed.')
+                    print('Note: No histogram correction will be performed.')
                     print('Note: No weight combination will be performed.')
-                    print(f'The alchemical weights of all states: \n  {list(np.round(w_for_printing, decimals=3))}')
+                    _ = EEXE.combine_weights(weights, print_weights=False)[1]  # just to print the combiend weights
 
                 # 3-5. Modify the MDP files and swap out the GRO files (if needed)
                 # Here we keep the lambda range set in mdp the same across different iterations in the same folder but swap out the gro file  # noqa: E501