Bug fix

craabreu · Dec 6, 2023 · cff3cdb · cff3cdb
1 parent 28c0948
commit cff3cdb
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Showing 2 changed files with 8 additions and 4 deletions.
diff --git a/ufedmm/_version.py b/ufedmm/_version.py
@@ -1 +1 @@
-__version__ = "0.1.0"
+__version__ = "0.1.0+3.g28c0948.dirty"
diff --git a/ufedmm/ufedmm.py b/ufedmm/ufedmm.py
@@ -848,16 +848,20 @@ def get_driving_force(variables):
             return driving_force
 
         driving_force_variables = [[]]
+        added_colvars = 0
         for var in variables:
-            if len(driving_force_variables[-1]) + len(var.colvars) > 31:
+            colvars_to_add = len(var.colvars) + 1
+            if added_colvars + colvars_to_add > 32:
                 driving_force_variables.append([])
+                added_colvars = 0
             driving_force_variables[-1].append(deepcopy(var))
+            added_colvars += colvars_to_add
         driving_forces = [get_driving_force(vars) for vars in driving_force_variables]
         box_length_x = system.getDefaultPeriodicBoxVectors()[0].x
         num_particles = system.getNumParticles()
         collective_variables = []
-        for vars in driving_force_variables:
-            for var in vars:
+        for dfvars in driving_force_variables:
+            for var in dfvars:
                 system.addParticle(var._particle_mass(box_length_x))
                 var.force.setParticleParameters(0, num_particles, [])
                 num_particles += 1