87 |
|
DirectionalAtomType* dat; |
88 |
|
ShapeAtomType* st; |
89 |
|
|
90 |
< |
map<string, AtomType*>::iterator iter; |
90 |
> |
std::map<string, AtomType*>::iterator iter; |
91 |
|
|
92 |
|
// vectors for shape transfer to fortran |
93 |
< |
vector<RealSphericalHarmonic*> tempSHVector; |
94 |
< |
vector<int> contactL; |
95 |
< |
vector<int> contactM; |
96 |
< |
vector<int> contactFunc; |
97 |
< |
vector<double> contactCoeff; |
98 |
< |
vector<int> rangeL; |
99 |
< |
vector<int> rangeM; |
100 |
< |
vector<int> rangeFunc; |
101 |
< |
vector<double> rangeCoeff; |
102 |
< |
vector<int> strengthL; |
103 |
< |
vector<int> strengthM; |
104 |
< |
vector<int> strengthFunc; |
105 |
< |
vector<double> strengthCoeff; |
93 |
> |
std::vector<RealSphericalHarmonic*> tempSHVector; |
94 |
> |
std::vector<int> contactL; |
95 |
> |
std::vector<int> contactM; |
96 |
> |
std::vector<int> contactFunc; |
97 |
> |
std::vector<double> contactCoeff; |
98 |
> |
std::vector<int> rangeL; |
99 |
> |
std::vector<int> rangeM; |
100 |
> |
std::vector<int> rangeFunc; |
101 |
> |
std::vector<double> rangeCoeff; |
102 |
> |
std::vector<int> strengthL; |
103 |
> |
std::vector<int> strengthM; |
104 |
> |
std::vector<int> strengthFunc; |
105 |
> |
std::vector<double> strengthCoeff; |
106 |
|
|
107 |
|
// generate the force file name |
108 |
|
fileName = "Shapes.frc"; |
291 |
|
void Shapes_FF::initializeAtoms( int nAtoms, Atom** the_atoms ){ |
292 |
|
|
293 |
|
int i,j,k; |
294 |
< |
map<string, AtomType*>::iterator iter; |
294 |
> |
std::map<string, AtomType*>::iterator iter; |
295 |
|
|
296 |
|
// initialize the atoms |
297 |
|
DirectionalAtom* dAtom; |
400 |
|
int nTokens; |
401 |
|
Mat3x3d momInert; |
402 |
|
RealSphericalHarmonic* rsh; |
403 |
< |
vector<RealSphericalHarmonic*> functionVector; |
403 |
> |
std::vector<RealSphericalHarmonic*> functionVector; |
404 |
|
ifstrstream shapeFile; |
405 |
|
std::stringtempString; |
406 |
|
|