60 |
|
myBonds = theInit.myBonds; |
61 |
|
myBends = theInit.myBends; |
62 |
|
myTorsions = theInit.myTorsions; |
63 |
< |
myExcludes = theInit.myExcludses; |
63 |
> |
myExcludes = theInit.myExcludes; |
64 |
|
|
65 |
|
} |
66 |
|
|
82 |
|
} |
83 |
|
|
84 |
|
|
85 |
< |
void Molecule::getPotential( void ){ |
85 |
> |
double Molecule::getPotential( void ){ |
86 |
|
|
87 |
|
int i; |
88 |
|
double myPot = 0.0; |
101 |
|
|
102 |
|
return myPot; |
103 |
|
} |
104 |
+ |
|
105 |
+ |
void Molecule::printMe( void ){ |
106 |
+ |
|
107 |
+ |
int i; |
108 |
+ |
|
109 |
+ |
for(i=0; i<nBonds; i++){ |
110 |
+ |
myBonds[i]->printMe(); |
111 |
+ |
} |
112 |
+ |
|
113 |
+ |
for(i=0; i<nBends; i++){ |
114 |
+ |
myBends[i]->printMe(); |
115 |
+ |
} |
116 |
+ |
|
117 |
+ |
for(i=0; i<nTorsions; i++){ |
118 |
+ |
myTorsions[i]->printMe(); |
119 |
+ |
} |
120 |
+ |
} |