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// Copyright 2008 Nanorex, Inc. See LICENSE file for details.
#ifndef NX_BONDDATA_H
#define NX_BONDDATA_H
namespace Nanorex {
enum BondType {
SINGLE_BOND = 0,
DOUBLE_BOND,
TRIPLE_BOND,
AROMATIC_BOND,
CARBOMERIC_BOND,
GRAPHITIC_BOND,
NUM_BOND_TYPES
};
/* CLASS: NXBondData */
/**
* Information related to bonds
*/
class NXBondData {
public:
NXBondData(BondType const& the_order,
double const& the_length)
: order(the_order), length(the_length)
{
}
~NXBondData() {}
/// Bond order: 1=single, 2=double, 3=triple, 4=aromatic
BondType const& getOrder(void) const { return order; }
/// Length
double const& getLength(void) const { return length; }
/// Custom supplemental data
std::vector<void const*> const& getSupplementalData(void) const
{ return supplementalData; }
void setSupplementalData(std::vector<void const*> const& suppData)
{ supplementalData = suppData; }
void addSupplementalData(void const *const dataPtr)
{ supplementalData.push_back(dataPtr); }
protected:
BondType order;
double length;
std::vector<void const*> supplementalData;
};
} // namespace Nanorex
#endif // NX_BONDDATA_H
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