28 |
|
|
29 |
|
void DirectionalAtomType::complete() { |
30 |
|
|
31 |
+ |
// |
32 |
|
AtomType::complete(); |
33 |
|
|
34 |
|
int isError; |
42 |
|
if (doubleData != NULL) { |
43 |
|
double dipole = doubleData->getData(); |
44 |
|
|
45 |
< |
newDipoleType(&atp_.ident,, &dipole, &isError); |
45 |
> |
newDipoleType(&atp.ident, &dipole, &isError); |
46 |
|
if (isError != 0) { |
47 |
|
sprintf( painCave.errMsg, |
48 |
|
"Fortran rejected newDipoleType\n"); |
69 |
|
if (isSticky()) { |
70 |
|
data = getPropertyByName("Sticky"); |
71 |
|
if (data != NULL) { |
72 |
< |
StickyParamGenericData* stickyData = dynamic_cast<LJParamGenericData*>(data); |
72 |
> |
StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data); |
73 |
|
|
74 |
|
if (stickyData != NULL) { |
75 |
|
StickyParam stickyParam = stickyData->getData(); |
76 |
|
|
77 |
< |
makeStickyType( &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
77 |
> |
makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
78 |
|
&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup); |
79 |
|
|
80 |
|
if (isError != 0) { |
100 |
|
} |
101 |
|
} |
102 |
|
|
103 |
+ |
//GayBerne |
104 |
|
|
105 |
+ |
//Shape |
106 |
|
} |
107 |
|
|
108 |
|
|