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root/OpenMD/trunk/src/rnemd/RNEMD.cpp
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Comparing trunk/src/rnemd/RNEMD.cpp (file contents):
Revision 1980 by gezelter, Sat Apr 5 21:17:12 2014 UTC vs.
Revision 2026 by gezelter, Wed Oct 22 12:23:59 2014 UTC

# Line 291 | Line 291 | namespace OpenMD {
291        kineticFlux_ = 0.0;
292      }
293      if (hasMomentumFluxVector) {
294 <      momentumFluxVector_ = rnemdParams->getMomentumFluxVector();
294 >      std::vector<RealType> mf = rnemdParams->getMomentumFluxVector();
295 >      if (mf.size() != 3) {
296 >          sprintf(painCave.errMsg,
297 >                  "RNEMD: Incorrect number of parameters specified for momentumFluxVector.\n"
298 >                  "\tthere should be 3 parameters, but %lu were specified.\n",
299 >                  mf.size());
300 >          painCave.isFatal = 1;
301 >          simError();      
302 >      }
303 >      momentumFluxVector_.x() = mf[0];
304 >      momentumFluxVector_.y() = mf[1];
305 >      momentumFluxVector_.z() = mf[2];
306      } else {
307        momentumFluxVector_ = V3Zero;
308        if (hasMomentumFlux) {
# Line 317 | Line 328 | namespace OpenMD {
328          }
329        }
330        if (hasAngularMomentumFluxVector) {
331 <        angularMomentumFluxVector_ = rnemdParams->getAngularMomentumFluxVector();
331 >        std::vector<RealType> amf = rnemdParams->getAngularMomentumFluxVector();
332 >        if (amf.size() != 3) {
333 >          sprintf(painCave.errMsg,
334 >                  "RNEMD: Incorrect number of parameters specified for angularMomentumFluxVector.\n"
335 >                  "\tthere should be 3 parameters, but %lu were specified.\n",
336 >                  amf.size());
337 >          painCave.isFatal = 1;
338 >          simError();      
339 >        }
340 >        angularMomentumFluxVector_.x() = amf[0];
341 >        angularMomentumFluxVector_.y() = amf[1];
342 >        angularMomentumFluxVector_.z() = amf[2];
343        } else {
344          angularMomentumFluxVector_ = V3Zero;
345          if (hasAngularMomentumFlux) {
# Line 348 | Line 370 | namespace OpenMD {
370        }
371  
372        if (hasCoordinateOrigin) {
373 <        coordinateOrigin_ = rnemdParams->getCoordinateOrigin();
373 >        std::vector<RealType> co = rnemdParams->getCoordinateOrigin();
374 >        if (co.size() != 3) {
375 >          sprintf(painCave.errMsg,
376 >                  "RNEMD: Incorrect number of parameters specified for coordinateOrigin.\n"
377 >                  "\tthere should be 3 parameters, but %lu were specified.\n",
378 >                  co.size());
379 >          painCave.isFatal = 1;
380 >          simError();      
381 >        }
382 >        coordinateOrigin_.x() = co[0];
383 >        coordinateOrigin_.y() = co[1];
384 >        coordinateOrigin_.z() = co[2];
385        } else {
386          coordinateOrigin_ = V3Zero;
387        }
# Line 1755 | Line 1788 | namespace OpenMD {
1788   #if defined(HAVE_QHULL)
1789          ConvexHull* surfaceMeshA = new ConvexHull();
1790          surfaceMeshA->computeHull(aSites);
1791 +        cerr << "flag1\n";
1792          areaA = surfaceMeshA->getArea();
1793 +        cerr << "Flag2 " << areaA << "\n";
1794          delete surfaceMeshA;
1795   #else
1796          sprintf( painCave.errMsg,

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