Fixed Intra 1-4 bug for molecules (Reported by Hirad S. Salehi)

numat · Mar 14, 2018 · 3a549d8 · 3a549d8
1 parent 4c3a78d
commit 3a549d8
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/src/molecule.c b/src/molecule.c
@@ -3000,11 +3000,11 @@ void ReadComponentDefinition(int comp)
         B2=Components[comp].Bends[k].B;
         C2=Components[comp].Bends[k].C;
 
-        // case 1
+        // 4 cases
         if((B1==A2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue;
-        if((B1==C2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue;
+        if((B1==C2)&&(C1==B2)&&(((A1==A)&&(A2==B))||((A1==B)&&(A2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue;
         if((A1==B2)&&(B1==A2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue;
-        if((A1==B2)&&(B1==C2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue;
+        if((A1==B2)&&(B1==C2)&&(((C1==A)&&(A2==B))||((C1==B)&&(A2==A)))) Components[comp].IntraVDWScaling[i]=Components[comp].Intra14VDWScalingValue;
       }
     }
   }
@@ -3029,11 +3029,11 @@ void ReadComponentDefinition(int comp)
         B2=Components[comp].Bends[k].B;
         C2=Components[comp].Bends[k].C;
 
-        // case 1
+        // 4 cases
         if((B1==A2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue;
-        if((B1==C2)&&(C1==B2)&&(((A1==A)&&(C2==B))||((A1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue;
+        if((B1==C2)&&(C1==B2)&&(((A1==A)&&(A2==B))||((A1==B)&&(A2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue;
         if((A1==B2)&&(B1==A2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue;
-        if((A1==B2)&&(B1==C2)&&(((C1==A)&&(C2==B))||((C1==B)&&(C2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue;
+        if((A1==B2)&&(B1==C2)&&(((C1==A)&&(A2==B))||((C1==B)&&(A2==A)))) Components[comp].IntraChargeChargeScaling[i]=Components[comp].Intra14ChargeChargeScalingValue;
       }
     }
   }

diff --git a/src/output.c b/src/output.c
@@ -252,7 +252,7 @@ void PrintPreSimulationStatusCurrentSystem(int system)
   fprintf(FilePtr,"Compiler and run-time data\n");
   fprintf(FilePtr,"===========================================================================\n");
 
-  fprintf(FilePtr,"%s\n","RASPA 2.0.28");
+  fprintf(FilePtr,"%s\n","RASPA 2.0.29");
 
   #if defined (__LP64__) || defined (__64BIT__) || defined (_LP64) || (__WORDSIZE == 64)
     fprintf(FilePtr,"Compiled as a 64-bits application\n");