Changes in src/analysis_bonds.cpp [bf3817:83f176]

File:

• src/analysis_bonds.cpp (modified) (4 diffs)

src/analysis_bonds.cpp

@@ +1 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
 /*
  * analysis_bonds.cpp
@@ -143 +150 @@
         molecule::iterator Runner = (*MolRunner)->begin();
         for(;Runner!=(*MolRunner)->end();++Runner){
-          if (((*Walker)->getType()->Z  == 8) && ((*Runner)->getType()->Z  == 8)) {
+          if (((*Walker)->getType()->getAtomicNumber()  == 8) && ((*Runner)->getType()->getAtomicNumber()  == 8)) {
             // check distance
             const double distance = (*Runner)->DistanceSquared(*(*Walker));
@@ -157 +164 @@
                 atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Runner);
                 // if hydrogen, check angle to be greater(!) than 30 degrees
-                if (OtherAtom->getType()->Z == 1) {
+                if (OtherAtom->getType()->getAtomicNumber() == 1) {
                   const double angle = CalculateAngle(OtherAtom->getPosition(), (*Runner)->getPosition(), (*Walker)->getPosition());
                   OtherHydrogenFlag = OtherHydrogenFlag && (angle > M_PI*(30./180.) + MYEPSILON);
@@ -182 +189 @@
                 for (BondList::const_iterator BondRunner = (*Walker)->ListOfBonds.begin(); BondRunner != (*Walker)->ListOfBonds.end(); BondRunner++) {
                   atom * const OtherAtom = (*BondRunner)->GetOtherAtom(*Walker);
-                  if (OtherAtom->getType()->Z == 1) {
+                  if (OtherAtom->getType()->getAtomicNumber() == 1) {
                     // check angle
                     if (CheckHydrogenBridgeBondAngle(*Walker, OtherAtom, *Runner)) {