Rename coulomb14Scale and lj14Scale to more generic terms

chrisjonesBSU · Feb 13, 2020 · 30a4c4e · 30a4c4e
1 parent 20af8c6
commit 30a4c4e
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Showing 4 changed files with 7 additions and 7 deletions.
diff --git a/topology/forcefield/ff_utils.py b/topology/forcefield/ff_utils.py
@@ -111,8 +111,8 @@ def validate(xml_path, schema=None):
 def _parse_scaling_factors(meta_tag):
     """Parse the scaling factors from the schema"""
     assert meta_tag.tag == 'FFMetaData', 'Can only parse metadata from FFMetaData tag'
-    scaling_factors = {'coulomb14Scale': meta_tag.get('coulomb14Scale', 1.0),
-                       'lj14Scale': meta_tag.get('lj14Scale', 1.0)}
+    scaling_factors = {'electrostatics14Scale': meta_tag.get('electrostatics14Scale', 1.0),
+                       'nonBonded14Scale': meta_tag.get('nonBonded14Scale', 1.0)}
     for key in scaling_factors:
         if type(scaling_factors[key]) != float:
             scaling_factors[key] = float(scaling_factors[key])

diff --git a/topology/forcefield/schema/ff-topology.xsd b/topology/forcefield/schema/ff-topology.xsd
@@ -138,8 +138,8 @@
             <xsd:sequence>
                 <xsd:element name="Units" type="Units" minOccurs="0" maxOccurs="1"/>
             </xsd:sequence>
-            <xsd:attribute name="coulomb14Scale" type="xsd:float" use="optional"/>
-            <xsd:attribute name="lj14Scale" type="xsd:float" use="optional"/>
+            <xsd:attribute name="electrostatics14Scale" type="xsd:float" use="optional"/>
+            <xsd:attribute name="nonBonded14Scale" type="xsd:float" use="optional"/>
         </xsd:complexType>
 
     </xsd:element>

diff --git a/topology/tests/files/ff-example0.xml b/topology/tests/files/ff-example0.xml
@@ -1,5 +1,5 @@
 <ForceField version="0.4.1" name="ForceFieldOne">
-    <FFMetaData coulomb14Scale="0.5" lj14Scale="0.67">
+    <FFMetaData electrostatics14Scale="0.5" nonBonded14Scale="0.67">
         <Units energy="kcal/mol" distance="nm" mass="amu" charge="coulomb"/>
     </FFMetaData>
     <AtomTypes expression="(A*exp(-B/r) - C/r**6)">

diff --git a/topology/tests/test_forcefield_xml.py b/topology/tests/test_forcefield_xml.py
@@ -22,8 +22,8 @@ def test_ff_name_version_from_xml(self, ff):
         assert ff.version == '0.4.1'
 
     def test_scaling_factors_from_xml(self, ff):
-        assert ff.scaling_factors['lj14Scale'] == 0.67
-        assert ff.scaling_factors['coulomb14Scale'] == 0.5
+        assert ff.scaling_factors['nonBonded14Scale'] == 0.67
+        assert ff.scaling_factors['electrostatics14Scale'] == 0.5
 
     @pytest.mark.parametrize('unit_name,unit_value', [('energy', u.kcal/u.mol),
                                                       ('mass', u.gram/u.mol), ('temperature', u.K),