in process

molsysmt/_private/digestion/argument/kinetic_energy.py

@@ -36,6 +36,9 @@ def digest_kinetic_energy(kinetic_energy, caller=None):
         if isinstance(kinetic_energy, bool):
             return kinetic_energy
 
+    if kinetic_energy is None:
+        return None
+
     value, unit = puw.get_value_and_unit(kinetic_energy)
 
     if not puw.check(unit, dimensionality={'[L]': 2, '[M]': 1, '[T]': -2, '[mol]': -1}):

molsysmt/_private/digestion/argument/potential_energy.py

@@ -36,6 +36,9 @@ def digest_potential_energy(potential_energy, caller=None):
         if isinstance(potential_energy, bool):
             return potential_energy
 
+    if potential_energy is None:
+        return None
+
     value, unit = puw.get_value_and_unit(potential_energy)
 
     if not puw.check(unit, dimensionality={'[L]': 2, '[M]': 1, '[T]': -2, '[mol]': -1}):

molsysmt/_private/digestion/argument/temperature.py

@@ -36,6 +36,9 @@ def digest_temperature(temperature, caller=None):
         if isinstance(temperature, bool):
             return temperature
 
+    if temperature is None:
+        return temperature
+
     value, unit = puw.get_value_and_unit(temperature)
 
     if not puw.check(unit, dimensionality={'[K]':1}):

molsysmt/_version.py

@@ -1 +1 @@
-__version__ = "0.8.2+41.g5d7312be.dirty"
+__version__ = "0.8.3+3.gd05d554b1.dirty"

molsysmt/form/molsysmt_Structures/add.py

@@ -4,7 +4,14 @@
 @digest(form='molsysmt.Structures', to_form='molsysmt.Structures')
 def add(to_item, item, atom_indices='all', structure_indices='all'):
 
-    to_item.add(item)
+    to_item.append_structures(structure_id = item.structure_id,
+                              time = item.time,
+                              coordinates = item.coordinates,
+                              velocities = item.velocities,
+                              box = box,
+                              temperature = temperature,
+                              potential_energy = potential_energy,
+                              kinetic_energy = kinetic_energy)
 
     pass
 

molsysmt/form/molsysmt_Structures/append_structures.py

@@ -2,9 +2,12 @@
 from molsysmt._private.digestion import digest
 
 @digest(form='molsysmt.Structures')
-def append_structures(item, structure_id=None, time=None, coordinates=None, box=None):
+def append_structures(item, structure_id=None, time=None, coordinates=None, velocities=None,
+        box=None, temperature=None, potential_energy=None, kinetic_energy=None):
 
-    item.append_structures(structure_id=structure_id, time=time, coordinates=coordinates, box=box)
+    item.append_structures(structure_id=structure_id, time=time, coordinates=coordinates,
+            velocities=velocities, box=box, temperature=temperature,
+            potential_energy=potential_energy, kinetic_energy=kinetic_energy)
 
     pass