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#include "types/DirectionalAtomType.hpp" |
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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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#include "UseTheForce/DarkSide/sticky_interface.h" |
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#include "UseTheForce/DarkSide/gb_interface.h" |
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#include "utils/simError.h" |
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namespace oopse { |
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|
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} |
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|
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//setup sticky atom type in fortran side |
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< |
if (isSticky() || isStickyPower()) { |
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if (isSticky()) { |
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data = getPropertyByName("Sticky"); |
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if (data != NULL) { |
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StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data); |
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if (stickyData != NULL) { |
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StickyParam stickyParam = stickyData->getData(); |
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|
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< |
newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, |
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< |
&stickyParam.v0p, &stickyParam.rl, &stickyParam.ru, |
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< |
&stickyParam.rlp, &stickyParam.rup, &isError); |
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> |
newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl, |
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&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup, &isError); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newLJtype\n"); |
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} |
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|
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//setup GayBerne type in fortran side |
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if (isGayBerne()) { |
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data = getPropertyByName("GayBerne"); |
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if (data != NULL) { |
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GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data); |
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|
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< |
} |
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> |
if (gayBerneData != NULL) { |
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> |
GayBerneParam gayBerneParam = gayBerneData->getData(); |
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|
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/**@todo change fortran interface */ |
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//makeGayBerneType(&atp.ident, &gayBerneParam.w0, &gayBerneParam.v0, &gayBerneParam.v0p, &gayBerneParam.rl, |
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// &gayBerneParam.ru, &gayBerneParam.rlp, &gayBerneParam.rup); |
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newGayBerneType(&gayBerneParam.GB_sigma, &gayBerneParam.GB_12b_ratio, &gayBerneParam.GB_eps, |
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&gayBerneParam.GB_eps_ratio, &gayBerneParam.GB_mu, &gayBerneParam.GB_nu); |
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if (isError != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected newGayBernetype\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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+ |
} |
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|
219 |
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} |
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|
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else { |
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sprintf( painCave.errMsg, |
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"Can not cast GenericData to GayBerneParam\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
227 |
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} |
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} |
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else { |
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sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n"); |
231 |
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painCave.severity = OOPSE_ERROR; |
232 |
+ |
painCave.isFatal = 1; |
233 |
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simError(); |
234 |
+ |
} |
235 |
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} |
236 |
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} |
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|
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|
239 |
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|
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} //end namespace oopse |