| 61 |
|
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
| 62 |
|
|
| 63 |
|
if (doubleData != NULL) { |
| 64 |
< |
double dipole = doubleData->getData(); |
| 64 |
> |
RealType dipole = doubleData->getData(); |
| 65 |
|
|
| 66 |
|
setDipoleMoment(&atp.ident, &dipole, &isError); |
| 67 |
|
if (isError != 0) { |
| 93 |
|
DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data); |
| 94 |
|
|
| 95 |
|
if (doubleData != NULL) { |
| 96 |
< |
double splitDipoleDistance = doubleData->getData(); |
| 96 |
> |
RealType splitDipoleDistance = doubleData->getData(); |
| 97 |
|
|
| 98 |
|
setSplitDipoleDistance(&atp.ident, &splitDipoleDistance, &isError); |
| 99 |
|
if (isError != 0) { |
| 161 |
|
} |
| 162 |
|
|
| 163 |
|
//setup sticky atom type in fortran side |
| 164 |
< |
if (isSticky()) { |
| 164 |
> |
if (isSticky() || isStickyPower()) { |
| 165 |
|
data = getPropertyByName("Sticky"); |
| 166 |
|
if (data != NULL) { |
| 167 |
|
StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data); |
| 169 |
|
if (stickyData != NULL) { |
| 170 |
|
StickyParam stickyParam = stickyData->getData(); |
| 171 |
|
|
| 172 |
< |
newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
| 173 |
< |
&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup, &isError); |
| 172 |
> |
newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, |
| 173 |
> |
&stickyParam.v0p, &stickyParam.rl, &stickyParam.ru, |
| 174 |
> |
&stickyParam.rlp, &stickyParam.rup, &isError); |
| 175 |
|
if (isError != 0) { |
| 176 |
|
sprintf( painCave.errMsg, |
| 177 |
|
"Fortran rejected newLJtype\n"); |
| 193 |
|
painCave.isFatal = 1; |
| 194 |
|
simError(); |
| 195 |
|
} |
| 196 |
< |
} |
| 196 |
> |
} |
| 197 |
|
|
| 198 |
< |
//setup GayBerne type in fortran side |
| 198 |
> |
//setup GayBerne type in fortran side |
| 199 |
|
if (isGayBerne()) { |
| 200 |
|
data = getPropertyByName("GayBerne"); |
| 201 |
|
if (data != NULL) { |
| 202 |
|
GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data); |
| 203 |
|
|
| 204 |
|
if (gayBerneData != NULL) { |
| 205 |
< |
GayBerneParam gayBerneParam = gayBerneData->getData(); |
| 205 |
> |
GayBerneParam gayBerneParam = gayBerneData->getData(); |
| 206 |
> |
|
| 207 |
> |
newGayBerneType(&atp.ident, |
| 208 |
> |
&gayBerneParam.GB_d, |
| 209 |
> |
&gayBerneParam.GB_l, |
| 210 |
> |
&gayBerneParam.GB_eps, |
| 211 |
> |
&gayBerneParam.GB_eps_ratio, |
| 212 |
> |
&gayBerneParam.GB_dw, |
| 213 |
> |
&isError); |
| 214 |
|
|
| 206 |
– |
/**@todo change fortran interface */ |
| 207 |
– |
//makeGayBerneType(&atp.ident, &gayBerneParam.w0, &gayBerneParam.v0, &gayBerneParam.v0p, &gayBerneParam.rl, |
| 208 |
– |
// &gayBerneParam.ru, &gayBerneParam.rlp, &gayBerneParam.rup); |
| 209 |
– |
newGayBerneType(&gayBerneParam.GB_sigma, &gayBerneParam.GB_12b_ratio, &gayBerneParam.GB_eps, |
| 210 |
– |
&gayBerneParam.GB_eps_ratio, &gayBerneParam.GB_mu, &gayBerneParam.GB_nu); |
| 215 |
|
if (isError != 0) { |
| 216 |
|
sprintf( painCave.errMsg, |
| 217 |
< |
"Fortran rejected newGayBernetype\n"); |
| 217 |
> |
"Fortran rejected newGayBerneType\n"); |
| 218 |
|
painCave.severity = OOPSE_ERROR; |
| 219 |
|
painCave.isFatal = 1; |
| 220 |
|
simError(); |
