50 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
51 |
|
#include "UseTheForce/DarkSide/lj_interface.h" |
52 |
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#include "UseTheForce/DarkSide/eam_interface.h" |
53 |
< |
#include "UseTheForce/DarkSide/charge_interface.h" |
53 |
> |
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
54 |
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namespace oopse { |
55 |
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AtomType::AtomType(){ |
56 |
|
|
147 |
|
} |
148 |
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} |
149 |
|
|
150 |
+ |
if (isElectrostatic()) { |
151 |
+ |
newElectrostaticType(&atp, &isError); |
152 |
+ |
if (isError != 0) { |
153 |
+ |
sprintf( painCave.errMsg, |
154 |
+ |
"Fortran rejected newElectrostaticType\n"); |
155 |
+ |
painCave.severity = OOPSE_ERROR; |
156 |
+ |
painCave.isFatal = 1; |
157 |
+ |
simError(); |
158 |
+ |
} |
159 |
+ |
} |
160 |
+ |
|
161 |
|
if (isCharge()) { |
162 |
|
data = getPropertyByName("Charge"); |
163 |
|
if (data != NULL) { |
165 |
|
|
166 |
|
if (doubleData != NULL) { |
167 |
|
double charge = doubleData->getData(); |
168 |
< |
newChargeType(&atp.ident, &charge, &isError); |
169 |
< |
|
168 |
> |
setCharge(&atp.ident, &charge, &isError); |
169 |
> |
|
170 |
|
if (isError != 0) { |
171 |
|
sprintf( painCave.errMsg, |
172 |
< |
"Fortran rejected newChargeType\n"); |
172 |
> |
"Fortran rejected setCharge\n"); |
173 |
|
painCave.severity = OOPSE_ERROR; |
174 |
|
painCave.isFatal = 1; |
175 |
|
simError(); |