Changeset 71910a for molecuilder/src/builder.cpp

Timestamp:

Apr 7, 2010, 3:45:38 PM (15 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/builder.cpp (modified) (6 diffs)

molecuilder/src/builder.cpp

@@ -1487 +1487 @@
                   Log() << Verbose(2) << "found element " << first->type->name << endl;
                 for (int i=NDIM;i--;)
-                  first->x.x[i] = atof(argv[argptr+1+i]);
+                  first->x[i] = atof(argv[argptr+1+i]);
                 if (first->type != NULL) {
                   mol->AddAtom(first);  // add to molecule
@@ -1837 +1837 @@
                 Log() << Verbose(1) << "Translating all ions by given vector." << endl;
                 for (int i=NDIM;i--;)
-                  x.x[i] = atof(argv[argptr+i]);
+                  x[i] = atof(argv[argptr+i]);
                 mol->Translate((const Vector *)&x);
                 argptr+=3;
@@ -1853 +1853 @@
                 Log() << Verbose(1) << "Translating all ions periodically by given vector." << endl;
                 for (int i=NDIM;i--;)
-                  x.x[i] = atof(argv[argptr+i]);
+                  x[i] = atof(argv[argptr+i]);
                 mol->TranslatePeriodically((const Vector *)&x);
                 argptr+=3;
@@ -1875 +1875 @@
                 for (int i=0;i<NDIM;i++) {
                   j += i+1;
-                  x.x[i] = atof(argv[NDIM+i]);
+                  x[i] = atof(argv[NDIM+i]);
                   mol->cell_size[j]*=factor[i];
                 }
@@ -1936 +1936 @@
                 for (int i=0;i<NDIM;i++) {
                   j += i+1;
-                  x.x[i] = atof(argv[argptr+i]);
-                  mol->cell_size[j] += x.x[i]*2.;
+                  x[i] = atof(argv[argptr+i]);
+                  mol->cell_size[j] += x[i]*2.;
                 }
                 mol->Translate((const Vector *)&x);
@@ -2094 +2094 @@
                     x.Zero();
                     y.Zero();
-                    y.x[abs(axis)-1] = mol->cell_size[(abs(axis) == 2) ? 2 : ((abs(axis) == 3) ? 5 : 0)] * abs(axis)/axis; // last term is for sign, first is for magnitude
+                    y[abs(axis)-1] = mol->cell_size[(abs(axis) == 2) ? 2 : ((abs(axis) == 3) ? 5 : 0)] * abs(axis)/axis; // last term is for sign, first is for magnitude
                     for (int i=1;i<faktor;i++) {  // then add this list with respective translation factor times
                       x.AddVector(&y); // per factor one cell width further