# | Line 50 | Line 50 | |
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50 | #include "brains/ForceManager.hpp" | |
51 | #include "primitives/Molecule.hpp" | |
52 | #include "UseTheForce/doForces_interface.h" | |
53 | + | #define __C |
54 | + | #include "UseTheForce/DarkSide/fInteractionMap.h" |
55 | #include "utils/simError.h" | |
56 | namespace oopse { | |
57 | ||
# | Line 180 | Line 182 | namespace oopse { | |
182 | } | |
183 | ||
184 | //initialize data before passing to fortran | |
185 | < | double longRangePotential = 0.0; |
185 | > | double longRangePotential[LR_POT_TYPES]; |
186 | > | double lrPot = 0.0; |
187 | > | |
188 | Mat3x3d tau; | |
189 | short int passedCalcPot = needPotential; | |
190 | short int passedCalcStress = needStress; | |
191 | int isError = 0; | |
192 | ||
193 | + | for (int i=0; i<LR_POT_TYPES;i++){ |
194 | + | longRangePotential[i]=0.0; //Initialize array |
195 | + | } |
196 | + | |
197 | + | |
198 | + | |
199 | doForceLoop( pos, | |
200 | rc, | |
201 | A, | |
# | Line 193 | Line 203 | namespace oopse { | |
203 | frc, | |
204 | trq, | |
205 | tau.getArrayPointer(), | |
206 | < | &longRangePotential, |
206 | > | longRangePotential, |
207 | &passedCalcPot, | |
208 | &passedCalcStress, | |
209 | &isError ); | |
# | Line 204 | Line 214 | namespace oopse { | |
214 | painCave.isFatal = 1; | |
215 | simError(); | |
216 | } | |
217 | + | for (int i=0; i<LR_POT_TYPES;i++){ |
218 | + | lrPot += longRangePotential[i]; //Quick hack |
219 | + | } |
220 | ||
221 | //store the tau and long range potential | |
222 | < | curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential; |
222 | > | curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
223 | > | // curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential; |
224 | curSnapshot->statData.setTau(tau); | |
225 | } | |
226 |
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