Changeset 1f591b for molecuilder/src/analysis_correlation.cpp

Timestamp:

Apr 13, 2010, 1:22:42 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

e7ea64

Parents:

0f55b2

Message:

Prepared interface of Vector Class for transition to VectorComposites

File:

• molecuilder/src/analysis_correlation.cpp (modified) (10 diffs)

molecuilder/src/analysis_correlation.cpp

@@ -55 +55 @@
                 if (Walker->nr < OtherWalker->nr)
                   if ((type2 == NULL) || (OtherWalker->type == type2)) {
-                    distance = Walker->node->PeriodicDistance(OtherWalker->node, (*MolWalker)->cell_size);
+                    distance = Walker->node->PeriodicDistance(*(OtherWalker->node), (*MolWalker)->cell_size);
                     //Log() << Verbose(1) <<"Inserting " << *Walker << " and " << *OtherWalker << endl;
                     outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> (Walker, OtherWalker) ) );
@@ -104 +104 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type1 == NULL) || (Walker->type == type1)) {
-          periodicX.CopyVector(Walker->node);
+          periodicX = *(Walker->node);
           periodicX.MatrixMultiplication(FullInverseMatrix);  // x now in [0,1)^3
           // go through every range in xyz and get distance
@@ -110 +110 @@
             for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
               for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
-                checkX.Init(n[0], n[1], n[2]);
-                checkX.AddVector(&periodicX);
+                checkX = Vector(n[0], n[1], n[2]) + periodicX;
                 checkX.MatrixMultiplication(FullMatrix);
                 for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++)
@@ -122 +121 @@
                       if (Walker->nr < OtherWalker->nr)
                         if ((type2 == NULL) || (OtherWalker->type == type2)) {
-                          periodicOtherX.CopyVector(OtherWalker->node);
+                          periodicOtherX = *(OtherWalker->node);
                           periodicOtherX.MatrixMultiplication(FullInverseMatrix);  // x now in [0,1)^3
                           // go through every range in xyz and get distance
@@ -128 +127 @@
                             for (Othern[1]=-ranges[1]; Othern[1] <= ranges[1]; Othern[1]++)
                               for (Othern[2]=-ranges[2]; Othern[2] <= ranges[2]; Othern[2]++) {
-                                checkOtherX.Init(Othern[0], Othern[1], Othern[2]);
-                                checkOtherX.AddVector(&periodicOtherX);
+                                checkOtherX = Vector(Othern[0], Othern[1], Othern[2]) + periodicOtherX;
                                 checkOtherX.MatrixMultiplication(FullMatrix);
-                                distance = checkX.Distance(&checkOtherX);
+                                distance = checkX.Distance(checkOtherX);
                                 //Log() << Verbose(1) <<"Inserting " << *Walker << " and " << *OtherWalker << endl;
                                 outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> (Walker, OtherWalker) ) );
@@ -174 +172 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          distance = Walker->node->PeriodicDistance(point, (*MolWalker)->cell_size);
+          distance = Walker->node->PeriodicDistance(*point, (*MolWalker)->cell_size);
           Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
           outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
@@ -216 +214 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          periodicX.CopyVector(Walker->node);
+          periodicX = *(Walker->node);
           periodicX.MatrixMultiplication(FullInverseMatrix);  // x now in [0,1)^3
           // go through every range in xyz and get distance
@@ -222 +220 @@
             for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
               for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
-                checkX.Init(n[0], n[1], n[2]);
-                checkX.AddVector(&periodicX);
+                checkX = Vector(n[0], n[1], n[2]) + periodicX;
                 checkX.MatrixMultiplication(FullMatrix);
-                distance = checkX.Distance(point);
+                distance = checkX.Distance(*point);
                 Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
                 outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
@@ -320 +317 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          periodicX.CopyVector(Walker->node);
+          periodicX = *(Walker->node);
           periodicX.MatrixMultiplication(FullInverseMatrix);  // x now in [0,1)^3
           // go through every range in xyz and get distance
@@ -327 +324 @@
             for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
               for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
-                checkX.Init(n[0], n[1], n[2]);
-                checkX.AddVector(&periodicX);
+                checkX = Vector(n[0], n[1], n[2]) + periodicX;
                 checkX.MatrixMultiplication(FullMatrix);
                 triangle = Surface->FindClosestTriangleToVector(&checkX, LC);