Changes in src/element.cpp [ae959a:83f176]

File:

• src/element.cpp (modified) (5 diffs)

src/element.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.
+ */
+
 /** \file element.cpp
  * 
@@ -15 +22 @@
 #include <fstream>
 
+#include "Helpers/Assert.hpp"
 #include "element.hpp"
 
@@ -100 +108 @@
 }
 
+double element::getMass() const
+{
+  return mass;
+}
+
+double element::getCovalentRadius() const
+{
+  return CovalentRadius;
+}
+
+double element::getVanDerWaalsRadius() const
+{
+  return VanDerWaalsRadius;
+}
+
+int element::getAtomicNumber() const
+{
+  return Z;
+}
+
+double element::getValence() const
+{
+  return Valence;
+}
+
+int element::getNoValenceOrbitals() const
+{
+  return NoValenceOrbitals;
+}
+
+double element::getHBondDistance(const int i) const
+{
+  ASSERT((i>=0) && (i<3), "Access to element::HBondDistance out of bounds.");
+  return HBondDistance[i];
+}
+
+double element::getHBondAngle(const int i) const
+{
+  ASSERT((i>=0) && (i<3), "Access to element::HBondAngle out of bounds.");
+  return HBondAngle[i];
+}
+
 string &element::getSymbol(){
   return symbol;
@@ -106 +156 @@
 const string &element::getSymbol() const{
   return symbol;
+}
+
+void element::setSymbol(const std::string &temp)
+{
+  symbol = temp;
 }
 
@@ -116 +171 @@
 }
 
+void element::setName(const std::string &temp)
+{
+  name = temp;
+}
+
 std::ostream &operator<<(std::ostream &ost,const element &elem){
   ost << elem.getName() << "(" << elem.getNumber() << ")";