| 1 |
tim |
66 |
#include <iostream> |
| 2 |
|
|
#include <vector> |
| 3 |
|
|
#include "fasbond.h" |
| 4 |
|
|
|
| 5 |
|
|
using namespace std; |
| 6 |
|
|
|
| 7 |
|
|
TFASBond::TFASBond() |
| 8 |
|
|
{ |
| 9 |
|
|
|
| 10 |
|
|
} |
| 11 |
|
|
|
| 12 |
tim |
68 |
TFASBond::~TFASBond() |
| 13 |
tim |
66 |
{ |
| 14 |
|
|
|
| 15 |
|
|
} |
| 16 |
|
|
|
| 17 |
tim |
68 |
bool TFASBond::IsHydrogenBond() |
| 18 |
tim |
66 |
{ |
| 19 |
|
|
|
| 20 |
|
|
} |
| 21 |
|
|
|
| 22 |
|
|
bool TFASBond::IsExteriorBond() |
| 23 |
|
|
{ |
| 24 |
|
|
|
| 25 |
|
|
} |
| 26 |
|
|
|
| 27 |
|
|
bool TFASBond::IsSingle() |
| 28 |
|
|
{ |
| 29 |
tim |
68 |
return _bondOrder == 1; |
| 30 |
tim |
66 |
} |
| 31 |
|
|
|
| 32 |
|
|
bool TFASBond::IsDouble() |
| 33 |
|
|
{ |
| 34 |
|
|
return _bondOrder == 2; |
| 35 |
|
|
} |
| 36 |
|
|
|
| 37 |
|
|
bool TFASBond::IsTriple() |
| 38 |
|
|
{ |
| 39 |
|
|
return _bondOrder == 3; |
| 40 |
|
|
} |
| 41 |
|
|
|
| 42 |
|
|
bool TFASBond::IsRotor() |
| 43 |
|
|
{ |
| 44 |
|
|
|
| 45 |
|
|
} |
| 46 |
|
|
|
| 47 |
|
|
bool TFASBond::IsAmide() |
| 48 |
|
|
{ |
| 49 |
|
|
|
| 50 |
|
|
} |
| 51 |
|
|
|
| 52 |
|
|
bool TFASBond::IsPrimaryAmide() |
| 53 |
|
|
{ |
| 54 |
|
|
|
| 55 |
|
|
} |
| 56 |
|
|
|
| 57 |
|
|
bool TFASBond::IsSecondaryAmide() |
| 58 |
|
|
{ |
| 59 |
|
|
|
| 60 |
|
|
} |
| 61 |
|
|
|
| 62 |
|
|
bool TFASBond::IsEster() |
| 63 |
|
|
{ |
| 64 |
|
|
|
| 65 |
|
|
} |
| 66 |
|
|
|
| 67 |
tim |
68 |
bool TFASBond::IsCarbonyl() |
| 68 |
tim |
66 |
{ |
| 69 |
|
|
|
| 70 |
|
|
} |
| 71 |
|
|
|
| 72 |
|
|
bool TFASBond::IsAromatic() |
| 73 |
|
|
{ |
| 74 |
|
|
|
| 75 |
|
|
} |
| 76 |
|
|
|
| 77 |
tim |
68 |
float TFASBond::GetBondLength(int frameNum) |
| 78 |
tim |
66 |
{ |
| 79 |
|
|
|
| 80 |
|
|
} |
