27 |
|
|
28 |
|
#include "types/AtomType.hpp" |
29 |
|
#include "types/DirectionalAtomType.hpp" |
30 |
+ |
#include "UseTheForce/ForceField.hpp" |
31 |
|
|
32 |
|
namespace oopse { |
33 |
|
|
65 |
|
|
66 |
|
} |
67 |
|
|
68 |
< |
AtomType* atomType = ff ->getAtomType(atomTypeName); |
68 |
> |
AtomType* atomType = ff.getAtomType(atomTypeName); |
69 |
|
|
70 |
|
if (atomType != NULL) { |
71 |
|
//parse charge |
72 |
|
double charge = tokenizer.nextTokenAsDouble(); |
73 |
< |
atomType.addProperty(new DoubleGenericData("Charge", charge)); |
73 |
> |
atomType->addProperty(new DoubleGenericData("Charge", charge)); |
74 |
|
atomType->setCharge(); |
75 |
|
|
76 |
|
//parse dipole |
77 |
|
DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType); |
78 |
|
if (dAtomType != NULL) { |
79 |
< |
double dipole = tokenizer.nextToken(); |
79 |
> |
double dipole = tokenizer.nextTokenAsDouble(); |
80 |
|
dAtomType->addProperty(new DoubleGenericData("Dipole", dipole)); |
81 |
|
dAtomType->setDipole(); |
82 |
|
} else { |