Merge pull request #150 from cdk/mmff-pmd-fixes

Looks good. Thanks.
cdk · Sep 5, 2015 · f262d21 · f262d21
2 parents 282550d + f1c0e70
commit f262d21
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/...main/java/org/openscience/cdk/qsar/descriptors/atomic/PartialTChargeMMFF94Descriptor.java b/...main/java/org/openscience/cdk/qsar/descriptors/atomic/PartialTChargeMMFF94Descriptor.java
@@ -125,7 +125,7 @@ public DescriptorValue calculate(IAtom atom, IAtomContainer org) {
             }
 
             for (IAtom a : org.atoms()) {
-                if (atom.getImplicitHydrogenCount() == null || atom.getImplicitHydrogenCount() != 0) {
+                if (a.getImplicitHydrogenCount() == null || a.getImplicitHydrogenCount() != 0) {
                     logger.error("Hydrogens must be explict for MMFF charge calculation");
                     return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(),
                                                new DoubleResult(Double.NaN), NAMES);

diff --git a/tool/forcefield/src/main/java/org/openscience/cdk/forcefield/mmff/Mmff.java b/tool/forcefield/src/main/java/org/openscience/cdk/forcefield/mmff/Mmff.java
@@ -75,9 +75,9 @@
  */
 public class Mmff {
 
-    public static String MMFF_ADJLIST_CACHE = "mmff.adjlist.cache";
-    public static String MMFF_EDGEMAP_CACHE = "mmff.edgemap.cache";
-    public static String MMFF_AROM          = "mmff.arom";
+    private static final String MMFF_ADJLIST_CACHE = "mmff.adjlist.cache";
+    private static final String MMFF_EDGEMAP_CACHE = "mmff.edgemap.cache";
+    private static final String MMFF_AROM          = "mmff.arom";
 
     private final MmffAtomTypeMatcher mmffAtomTyper = new MmffAtomTypeMatcher();
     private final MmffParamSet        mmffParamSet  = MmffParamSet.INSTANCE;