[ViewVC] Diff of: group/trunk/mdtools/interface_implementation/TraPPE

Comparing trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp (file contents):
Revision 141 by chuckv, Wed Oct 16 22:24:44 2002 UTC vs.
Revision 146 by mmeineke, Fri Oct 18 16:15:05 2002 UTC

+} atomStruct;
+MPI_Datatype mpiAtomStructType;
-+
+typedef struct{
-+
+  char nameA[15];
-+
+  char nameB[15];
-+
+  char type[30];
-+
+  double d0;
-+
+  int last;      //  0  -> default
-+
+                 //  1  -> tells nodes to stop listening
-+
+                 // -1  -> an error has occured. (handled in mpiForceField)
-+
+} bondStruct;
-+
+MPI_Datatype mpiBondStructType;
-+
-+
+typedef struct{
-+
+  char nameA[15];
-+
+  char nameB[15];
-+
+  char nameC[15];
-+
+  char type[30];
-+
+  double k1, k2, k3, t0;
-+
+  int last;      //  0  -> default
-+
+                 //  1  -> tells nodes to stop listening
-+
+                 // -1  -> an error has occured. (handled in mpiForceField)
-+
+} bendStruct;
-+
+MPI_Datatype mpiBendStructType;
-+
-+
+typedef struct{
-+
+  char nameA[15];
-+
+  char nameB[15];
-+
+  char nameC[15];
-+
+  char nameD[15];
-+
+  char type[30];
-+
+  double k1, k2, k3, k4;
-+
+  int last;      //  0  -> default
-+
+                 //  1  -> tells nodes to stop listening
-+
+                 // -1  -> an error has occured. (handled in mpiForceField)
-+
+} TorsionStruct;
-+
+MPI_Datatype mpiTorsionStructType;
-+
+#endif
+      if( !strcmp(nameA, key2 ) && !strcmp( nameB, key1 ) ) return this;
+      if( next != NULL ) return next->find(key1, key2);
+      return NULL;
-+
+    }
-+
-+
+#ifdef IS_MPI
-+
+    void add( bondStruct &info ){
-+
+      if( next != NULL ) next->add(info);
-+
+      else{
-+
+        next = new LinkedType();
-+
+        strcpy(next->nameA, info.nameA);
-+
+        strcpy(next->nameB, info.nameB);
-+
+        strcpy(next->type,  info.type);
-+
+        next->d0 = info.d0;
-+
+      }
-+
+    void duplicate( bondStruct &info ){
-+
+      strcpy(info.nameA, nameA);
-+
+      strcpy(info.nameB, nameB);
-+
+      strcpy(info.type,  type);
-+
+      info.d0   = d0;
-+
+      info.last = 0;
-+
+    }
-+
-+
-+
+#endif
-+
+    char nameA[15];
+    char nameB[15];
+    char type[30];
+          && !strcmp( nameC, key1 ) ) return this;
+      if( next != NULL ) return next->find(key1, key2, key3);
+      return NULL;
-+
+    }
-+
-+
+#ifdef IS_MPI
-+
-+
+    void add( bendStruct &info ){
-+
+      if( next != NULL ) next->add(info);
-+
+      else{
-+
+        next = new LinkedType();
-+
+        strcpy(next->nameA, info.nameA);
-+
+        strcpy(next->nameB, info.nameB);
-+
+        strcpy(next->nameC, info.nameC);
-+
+        strcpy(next->type,  info.type);
-+
+        next->k1 = info.k1;
-+
+        next->k2 = info.k2;
-+
+        next->k3 = info.k3;
-+
+        next->t0 = info.t0;
-+
+      }
-+
+    void duplicate( bendStruct &info ){
-+
+      strcpy(info.nameA, nameA);
-+
+      strcpy(info.nameB, nameB);
-+
+      strcpy(info.nameC, nameC);
-+
+      strcpy(info.type,  type);
-+
+      info.k1   = k1;
-+
+      info.k2   = k2;
-+
+      info.k3   = k3;
-+
+      info.t0   = t0;
-+
+      info.last = 0;
-+
+    }
-+
-+
+#endif
-+
+    char nameA[15];
+    char nameB[15];
+    char nameC[15];
+      if( next != NULL ) return next->find(key1, key2, key3, key4);
+      return NULL;
-+
+    }
-+
-+
+#ifdef IS_MPI
-+
-+
+    void add( torsionStruct &info ){
-+
+      if( next != NULL ) next->add(info);
-+
+      else{
-+
+        next = new LinkedType();
-+
+        strcpy(next->nameA, info.nameA);
-+
+        strcpy(next->nameB, info.nameB);
-+
+        strcpy(next->nameC, info.nameC);
-+
+        strcpy(next->type,  info.type);
-+
+        next->k1 = info.k1;
-+
+        next->k2 = info.k2;
-+
+        next->k3 = info.k3;
-+
+        next->k4 = info.k4;
-+
+      }
-+
+    void duplicate( torsionStruct &info ){
-+
+      strcpy(info.nameA, nameA);
-+
+      strcpy(info.nameB, nameB);
-+
+      strcpy(info.nameC, nameC);
-+
+      strcpy(info.nameD, nameD);
-+
+      strcpy(info.type,  type);
-+
+      info.k1   = k1;
-+
+      info.k2   = k2;
-+
+      info.k3   = k3;
-+
+      info.k4   = k4;
-+
+      info.last = 0;
-+
+    }
-+
-+
+#endif
-+
+    char nameA[15];
+    char nameB[15];
+    char nameC[15];

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp (file contents): Revision 141 by chuckv, Wed Oct 16 22:24:44 2002 UTC vs. Revision 146 by mmeineke, Fri Oct 18 16:15:05 2002 UTC

Diff Legend

Comparing trunk/mdtools/interface_implementation/TraPPE_ExFF.cpp (file contents):
Revision 141 by chuckv, Wed Oct 16 22:24:44 2002 UTC vs.
Revision 146 by mmeineke, Fri Oct 18 16:15:05 2002 UTC