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| 12 |
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| 13 |
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#ifdef PROFILE |
| 14 |
< |
#include "mdProfile.hpp" |
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> |
#include "profiling/mdProfile.hpp" |
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#endif |
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| 17 |
< |
#include "simError.h" |
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< |
#include "ForceFields.hpp" |
| 19 |
< |
#include "Atom.hpp" |
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< |
#include "fortranWrappers.hpp" |
| 17 |
> |
#include "utils/simError.h" |
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> |
#include "UseTheForce/ForceFields.hpp" |
| 19 |
> |
#include "primitives/Atom.hpp" |
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> |
#include "UseTheForce/doForces_interface.h" |
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– |
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void ForceFields::calcRcut( void ){ |
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#ifdef IS_MPI |
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// center of mass of the group is the same as position of the atom if cutoff group does not exist |
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rc = pos; |
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} |
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– |
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| 158 |
– |
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isError = 0; |
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entry_plug->lrPot = 0.0; |
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startProfile(pro8); |
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#endif |
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|
| 168 |
< |
fortranForceLoop( pos, |
| 169 |
< |
rc, |
| 170 |
< |
A, |
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< |
u_l, |
| 172 |
< |
frc, |
| 173 |
< |
trq, |
| 174 |
< |
entry_plug->tau, |
| 175 |
< |
&(entry_plug->lrPot), |
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< |
&passedCalcPot, |
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< |
&passedCalcStress, |
| 178 |
< |
&isError ); |
| 182 |
< |
|
| 168 |
> |
doForceLoop( pos, |
| 169 |
> |
rc, |
| 170 |
> |
A, |
| 171 |
> |
u_l, |
| 172 |
> |
frc, |
| 173 |
> |
trq, |
| 174 |
> |
entry_plug->tau, |
| 175 |
> |
&(entry_plug->lrPot), |
| 176 |
> |
&passedCalcPot, |
| 177 |
> |
&passedCalcStress, |
| 178 |
> |
&isError ); |
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#ifdef PROFILE |
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endProfile(pro8); |
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} |
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| 229 |
< |
void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
| 229 |
> |
void ForceFields::initFortran(int useReactionField ){ |
| 230 |
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| 231 |
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int isError; |
| 232 |
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| 233 |
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isError = 0; |
| 234 |
< |
initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
| 234 |
> |
initFortranFF(&useReactionField, &isError ); |
| 235 |
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| 236 |
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if(isError){ |
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sprintf( painCave.errMsg, |
| 249 |
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} |
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| 256 |
– |
void ForceFields::initRestraints(){ |
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– |
int i; |
| 258 |
– |
// store the initial info. |
| 259 |
– |
// set the omega values to zero |
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– |
for (i=0; i<entry_plug->integrableObjects.size(); i++) |
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– |
entry_plug->integrableObjects[i]->setZangle( 0.0 ); |
| 262 |
– |
|
| 263 |
– |
entry_plug->restraint->Store_Init_Info(entry_plug->integrableObjects); |
| 264 |
– |
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| 265 |
– |
} |
| 266 |
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| 267 |
– |
void ForceFields::dumpzAngle(){ |
| 268 |
– |
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| 269 |
– |
// store the initial info. |
| 270 |
– |
entry_plug->restraint->Write_zAngle_File(entry_plug->integrableObjects); |
| 271 |
– |
|
| 272 |
– |
} |
