Changeset 71910a for molecuilder/src/atom.cpp

Timestamp:

Apr 7, 2010, 3:45:38 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

0f55b2

Parents:

770138

Message:

Made data internal data-structure of vector class private

• Replaced occurences of access to internals with operator
• moved Vector-class into LinAlg-Module
• Reworked Vector to allow clean modularization
• Added Plane class to describe arbitrary planes in 3d space

File:

• molecuilder/src/atom.cpp (modified) (6 diffs)

molecuilder/src/atom.cpp

@@ -130 +130 @@
   if (out != NULL) {
     *out << "Ion_Type" << ElementNo << "_" << AtomNo << "\t"  << fixed << setprecision(9) << showpoint;
-    *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
+    *out << x[0] << "\t" << x[1] << "\t" << x[2];
     *out << "\t" << FixedIon;
     if (v.Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
+      *out << "\t" << scientific << setprecision(6) << v[0] << "\t" << v[1] << "\t" << v[2] << "\t";
     if (comment != NULL)
       *out << " # " << comment << endl;
@@ -155 +155 @@
   if (out != NULL) {
     *out << "Ion_Type" << ElementNo[type->Z] << "_" << AtomNo[type->Z] << "\t"  << fixed << setprecision(9) << showpoint;
-    *out << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2];
+    *out << x[0] << "\t" << x[1] << "\t" << x[2];
     *out << "\t" << FixedIon;
     if (v.Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << v.x[0] << "\t" << v.x[1] << "\t" << v.x[2] << "\t";
+      *out << "\t" << scientific << setprecision(6) << v[0] << "\t" << v[1] << "\t" << v[2] << "\t";
     if (comment != NULL)
       *out << " # " << comment << endl;
@@ -175 +175 @@
 {
   if (out != NULL) {
-    *out << type->symbol << "\t" << x.x[0] << "\t" << x.x[1] << "\t" << x.x[2] << "\t" << endl;
+    *out << type->symbol << "\t" << x[0] << "\t" << x[1] << "\t" << x[2] << "\t" << endl;
     return true;
   } else
@@ -193 +193 @@
   if (out != NULL) {
     *out << "Ion_Type" << ElementNo[type->Z] << "_" << AtomNo[type->Z] << "\t"  << fixed << setprecision(9) << showpoint;
-    *out << Trajectory.R.at(step).x[0] << "\t" << Trajectory.R.at(step).x[1] << "\t" << Trajectory.R.at(step).x[2];
+    *out << Trajectory.R.at(step)[0] << "\t" << Trajectory.R.at(step)[1] << "\t" << Trajectory.R.at(step)[2];
     *out << "\t" << FixedIon;
     if (Trajectory.U.at(step).Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << Trajectory.U.at(step).x[0] << "\t" << Trajectory.U.at(step).x[1] << "\t" << Trajectory.U.at(step).x[2] << "\t";
+      *out << "\t" << scientific << setprecision(6) << Trajectory.U.at(step)[0] << "\t" << Trajectory.U.at(step)[1] << "\t" << Trajectory.U.at(step)[2] << "\t";
     if (Trajectory.F.at(step).Norm() > MYEPSILON)
-      *out << "\t" << scientific << setprecision(6) << Trajectory.F.at(step).x[0] << "\t" << Trajectory.F.at(step).x[1] << "\t" << Trajectory.F.at(step).x[2] << "\t";
+      *out << "\t" << scientific << setprecision(6) << Trajectory.F.at(step)[0] << "\t" << Trajectory.F.at(step)[1] << "\t" << Trajectory.F.at(step)[2] << "\t";
     *out << "\t# Number in molecule " << nr << endl;
     return true;
@@ -214 +214 @@
   if (out != NULL) {
     *out << type->symbol << "\t";
-    *out << Trajectory.R.at(step).x[0] << "\t";
-    *out << Trajectory.R.at(step).x[1] << "\t";
-    *out << Trajectory.R.at(step).x[2] << endl;
+    *out << Trajectory.R.at(step)[0] << "\t";
+    *out << Trajectory.R.at(step)[1] << "\t";
+    *out << Trajectory.R.at(step)[2] << endl;
     return true;
   } else
@@ -229 +229 @@
 void atom::OutputMPQCLine(ofstream * const out, const Vector *center, int *AtomNo = NULL) const
 {
-  *out << "\t\t" << type->symbol << " [ " << x.x[0]-center->x[0] << "\t" << x.x[1]-center->x[1] << "\t" << x.x[2]-center->x[2] << " ]" << endl;
+  *out << "\t\t" << type->symbol << " [ " << x[0]-center->at(0) << "\t" << x[1]-center->at(1) << "\t" << x[2]-center->at(2) << " ]" << endl;
   if (AtomNo != NULL)
     *AtomNo++;