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(); |