add plots to show the change in maxContrib state

devtools/conda-envs/full_env.yaml

@@ -19,6 +19,7 @@ dependencies:
   - pandas
   - pytables
   - matplotlib
+  - plotly
   - mpmath
 
     #Docs

devtools/conda-envs/test_env.yaml

@@ -19,6 +19,7 @@ dependencies:
   - pandas
   - pytables
   - matplotlib
+  - plotly
 
 
     # Pip-only installs

reeds/function_libs/analysis/sampling.py

@@ -6,6 +6,7 @@
 import pandas as pd
 
 import reeds.function_libs.visualization.sampling_plots
+from pygromos.files.repdat import ExpandedRepdat
 
 
 def undersampling_occurence_potential_threshold_densityClustering(ene_trajs: List[pd.DataFrame],
@@ -349,7 +350,66 @@ def sampling_analysis(ene_trajs: List[pd.DataFrame],
 
     return final_results, out_path
 
+def analyse_state_transitions(repdat: ExpandedRepdat, min_s: int = None, normalize: bool = False, bidirectional: bool = False):
+    """
+    Count the number of times a transition occurs between pairs of states, based on the repdat info.
+    Parameters
+    ----------
+    repdat: ExpandedRepdat
+        ExpandedRepdat object (created from a Repdat) which contains all the exchange information of a 
+        RE-EDS simulation plus the potential energies of the end-states
+    min_s: int, optional
+        Index of the lowest s_value to consider for the transitions. If None, consider all s values.
+    normalize: bool, optional
+        Normalize the transitions by the total number of outgoing transitions per state
+    bidirectional: bool, optional
+        Count the transitions symmetrically (state A to B together with state B to A)
+    Returns
+    -------
+    np.ndarray
+        number of transitions between all pairs of states
+    """
+    if normalize and bidirectional:
+        raise Exception("Transitions cannot be normalized w.r.t leaving state and bidirectional")
+
+    num_replicas = len(repdat.system.s)
+    num_states = len(repdat.system.state_eir)
 
+    # Initialize transition counts to zero for all pairs of states
+    transition_counts = np.zeros((num_states, num_states))
+
+    for replica in range(1, num_replicas+1):
+        # Get exchange data per state
+        if min_s:
+            state_repdat = repdat.DATA.query(f"coord_ID == {replica} & ID <= {min_s}")
+        else:
+            state_repdat = repdat.DATA.query(f"coord_ID == {replica}")
+        state_trajectory = state_repdat[["Vmin", "run"]].reset_index(drop=True).copy()
+
+        # Count the transitions between different states
+        for i in range(len(state_trajectory) - 1):
+            current_state = int("".join([char for char in state_trajectory["Vmin"][i] if char.isdigit()])) # Take the i in Vri
+            next_state = int("".join([char for char in state_trajectory["Vmin"][i + 1] if char.isdigit()]))
+            current_run = state_trajectory["run"][i] # Check that you are actually comparing consecutive exchanges
+            next_run = state_trajectory["run"][i+1]
+            if next_run == current_run +1 and current_state != next_state:
+                transition_counts[current_state-1][next_state-1] += 1
+
+    if normalize: 
+        # Normalize by total number of transitions per state
+        tot_trans = np.sum(transition_counts, axis=1)
+        transition_counts = transition_counts / tot_trans[:, np.newaxis]
+
+    elif bidirectional:
+        # Consider exchanges in both directions together
+        bidirectional_counts = np.zeros((num_states, num_states))
+        for state1 in range(len(transition_counts)):
+            for state2 in range(len(transition_counts[state1])):
+                bidirectional_counts[state1][state2] += transition_counts[state1][state2]
+                bidirectional_counts[state2][state1] += transition_counts[state1][state2]
+        transition_counts = bidirectional_counts
+
+    return transition_counts
 
 def detect_undersampling(ene_trajs: List[pd.DataFrame],
                          state_potential_treshold: List[float],

reeds/function_libs/visualization/sampling_plots.py

@@ -1,12 +1,16 @@
-from typing import List
+from typing import Union, List
 
 import numpy as np
 from matplotlib import pyplot as plt
+from matplotlib.colors import Colormap, to_rgba
+
+import plotly.graph_objects as go
+from plotly.colors import convert_to_RGB_255
 
 from reeds.function_libs.visualization import plots_style as ps
 from reeds.function_libs.visualization.utils import nice_s_vals
 
-import reeds.function_libs.visualization.plots_style as ps
+
 
 def plot_sampling_convergence(ene_trajs, opt_trajs, outfile, title = None, trim_beg = 0.1):
     """
@@ -377,3 +381,75 @@ def plot_stateOccurence_matrix(data: dict,
     if (not out_dir is None):
         fig.savefig(out_dir + '/sampling_maxContrib_matrix.png', bbox_inches='tight')
         plt.close()
+
+def plot_state_transitions(state_transitions: np.ndarray, title: str = None, colors: Union[List[str], Colormap] =  ps.qualitative_tab_map, out_path: str = None):
+    """
+    Make a Sankey plot showing the flows between states.
+
+    Parameters
+    ----------
+    state_transitions : np.ndarray
+        num_states * num_states 2D array containing the number of transitions between states
+    title: str, optional
+        printed title of the plot
+    colors: Union[List[str], Colormap], optional
+        if you don't like the default colors
+    out_path: str, optional
+        path to save the image to. if none, the image is returned as a plotly figure
+    Returns
+    -------
+    None or fig
+        plotly figure if if was not saved
+    """
+    num_states = len(state_transitions)
+
+    if isinstance(colors, Colormap):
+        colors = [colors(i) for i in np.linspace(0, 1, num_states)]
+    elif len(colors) < num_states:
+        raise Exception("Insufficient colors to plot all states")
+
+    def v_distribute(total_transitions):
+        # Vertically distribute nodes in plot based on total number of transitions per state
+        box_sizes = total_transitions / total_transitions.sum()
+        box_vplace = [np.sum(box_sizes[:i]) + box_sizes[i]/2 for i in range(len(box_sizes))]
+        return box_vplace
+
+    y_placements = v_distribute(np.sum(state_transitions, axis=1)) + v_distribute(np.sum(state_transitions, axis=0))
+
+    # Convert colors to plotly format and make them transparent
+    rgba_colors = []
+    for color in colors:
+        rgba = to_rgba(color)
+        rgba_plotly = convert_to_RGB_255(rgba[:-1])
+        # Add opacity
+        rgba_plotly = rgba_plotly + (0.8,)
+        # Make string
+        rgba_colors.append("rgba" + str(rgba_plotly))
+
+    # Indices 0..n-1 are the source and n..2n-1 are the target.
+    fig = go.Figure(data=[go.Sankey(
+        node = dict(
+          pad = 5,
+          thickness = 20,
+          line = dict(color = "black", width = 2),
+          label = [f"state {i+1}" for i in range(num_states)]*2,
+          color = rgba_colors[:num_states]*2,
+          x = [0.1]*num_states + [1]*num_states,
+          y = y_placements
+        ),
+        link = dict(
+          arrowlen = 30,
+          source = np.array([[i]*num_states for i in range(num_states)]).flatten(),
+          target = np.array([[i for i in range(num_states, 2*num_states)] for _ in range(num_states)]).flatten(),
+          value = state_transitions.flatten(),
+          color = np.array([[c]*num_states for c in rgba_colors[:num_states]]).flatten()
+      ),
+        arrangement="fixed",
+    )])
+    fig.update_layout(title_text=title, font_size=20, title_x=0.5, height=max(600, num_states*100))
+
+    if out_path:
+        fig.write_image(out_path)
+        return None
+    else:
+        return fig