Merge pull request #147 from OpenBioSim/backport_146

Backport fix from PR #146
michellab · Aug 1, 2023 · 058e702 · 058e702
2 parents 60e0884 + bbe3dea
commit 058e702
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Showing 2 changed files with 18 additions and 2 deletions.
diff --git a/python/BioSimSpace/Process/_openmm.py b/python/BioSimSpace/Process/_openmm.py
@@ -2083,6 +2083,14 @@ def _add_config_reporters(
             is_time = True
             is_temperature = True
 
+        # Work out the total number of steps.
+        if isinstance(self._protocol, _Protocol.Minimisation):
+            total_steps = 1
+        else:
+            total_steps = _math.ceil(
+                self._protocol.getRunTime() / self._protocol.getTimeStep()
+            )
+
         # Write state information to file every 100 steps.
         self.addToConfig(f"log_file = open('{self._name}.log', 'a')")
         self.addToConfig(f"simulation.reporters.append(StateDataReporter(log_file,")
@@ -2109,7 +2117,7 @@ def _add_config_reporters(
         )
         self.addToConfig("                                              volume=True,")
         self.addToConfig(
-            "                                              totalSteps=True,"
+            f"                                              totalSteps={total_steps},"
         )
         self.addToConfig("                                              speed=True,")
         self.addToConfig(

diff --git a/python/BioSimSpace/Sandpit/Exscientia/Process/_openmm.py b/python/BioSimSpace/Sandpit/Exscientia/Process/_openmm.py
@@ -2123,6 +2123,14 @@ def _add_config_reporters(
             is_time = True
             is_temperature = True
 
+        # Work out the total number of steps.
+        if isinstance(self._protocol, _Protocol.Minimisation):
+            total_steps = 1
+        else:
+            total_steps = _math.ceil(
+                self._protocol.getRunTime() / self._protocol.getTimeStep()
+            )
+
         # Write state information to file every 100 steps.
         self.addToConfig(f"log_file = open('{self._name}.log', 'a')")
         self.addToConfig(f"simulation.reporters.append(StateDataReporter(log_file,")
@@ -2149,7 +2157,7 @@ def _add_config_reporters(
         )
         self.addToConfig("                                              volume=True,")
         self.addToConfig(
-            "                                              totalSteps=True,"
+            f"                                              totalSteps={total_steps},"
         )
         self.addToConfig("                                              speed=True,")
         self.addToConfig(