#include <ComputeStir.h>
Inheritance diagram for ComputeStir:
Public Member Functions | |
| ComputeStir (ComputeID c, PatchID pid) | |
| virtual | ~ComputeStir () |
| virtual void | doForce (FullAtom *p, Results *r) |
Public Attributes | |
| SubmitReduction * | reduction |
Definition at line 18 of file ComputeStir.h.
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Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000, 2001 by The Board of Trustees of the University of Illinois. All rights reserved. Definition at line 19 of file ComputeStir.C. References ReductionMgr::Object(), Node::Object(), reduction, REDUCTIONS_BASIC, Node::simParameters, simParams, SimParameters::stirAxis, SimParameters::stirPivot, Vector::unit(), and ReductionMgr::willSubmit(). 00020 : ComputeHomePatch(c,pid) 00021 { 00022 00023 00024 00025 00026 SimParameters* simParams = Node::Object()->simParameters; 00027 axisUnit = simParams->stirAxis.unit(); 00028 pivot = simParams->stirPivot; 00029 00030 00031 reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00032 00033 //nitVars(p, axisDir); 00034 initVars(); 00035 }
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Definition at line 39 of file ComputeStir.C. 00041 {
00042 delete reduction;
00043 }
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Implements ComputeHomePatch. Definition at line 288 of file ComputeStir.C. References ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, BigReal, Vector::dot(), Results::f, Patch::flags, Force, Molecule::get_stir_startTheta(), CompAtom::id, Molecule::is_atom_stirred(), SubmitReduction::item(), Patch::lattice, Vector::length(), Node::molecule, CollectionMgr::Object(), Node::Object(), outer(), reduction, REDUCTION_EXT_FORCE_NORMAL, REDUCTION_MISC_ENERGY, REDUCTION_VIRIAL_NORMAL, Lattice::reverse_transform(), CollectionMgr::sendDataStream(), Node::simParameters, simParams, Flags::step, SimParameters::stirK, SubmitReduction::submit(), Vector::unit(), Vector::x, Vector::y, and Vector::z. 00288 {
00289
00290
00291 Molecule *molecule = Node::Object()->molecule;
00292 SimParameters *simParams = Node::Object()->simParameters;
00293 Lattice &lattice = homePatch->lattice;
00294 char statbuf[1024];
00295 Vector curPos; //current atom position
00296 Vector proj; //projection on the axis ray
00297 Vector forceDir; //direction to apply force in for torque
00298 Vector theForce; // the force to apply
00299 Vector targPos; //target Position
00300 BigReal rayDist, height,targTheta,forceMag;
00301 //intermediate calc. results for readability
00302
00303 //convert from degrees/timestep to radians/timestep
00304 int currentStep = patch->flags.step;
00305
00306 //Vector = simParams->eField;
00308
00309 int GlobalId;
00310 Force *forces = r->f[Results::normal];
00311 BigReal energy = 0;
00312 Force extForce = 0.;
00313 Tensor extVirial;
00314
00315 //CkPrintf("DEBUG: In ComputeStir::doForce");
00316 // Loop through and check each atom
00317 //CkPrintf ("DEBUG: now to loop atoms, numAtoms = %d\n",numAtoms);
00318 for (int i=0; i<numAtoms; i++) {
00319 if (molecule->is_atom_stirred(p[i].id))
00320 {
00321 //CkPrintf ("DEBUG: now to get stir params");
00322
00323
00324 molecule->get_stir_startTheta (p[i].id);
00325
00326 curPos = lattice.reverse_transform(p[i].position,p[i].transform);
00327
00328 rayDist = distanceToRay(axisUnit,pivot,curPos);
00329 proj = projectionOnRay (axisUnit,pivot,curPos);
00330 height = findHeight (proj);
00331 targTheta = (omega * currentStep) + \
00332 startingTheta + \
00333 molecule->get_stir_startTheta (p[i].id);
00334
00335 targPos = placeThetaRadius (targTheta,height,rayDist);
00336
00337 //project the actual displacement ontoh a unit vector along ( (axis) cross (moment arm) ),
00338 //so we are applying only a torque
00339
00340 forceDir = (cross(axisUnit, (curPos - proj))).unit();
00341 forceMag = forceDir.dot(targPos - curPos);
00342
00343 //unitDisp = disp.unit();
00344
00345 theForce = (simParams->stirK) * forceMag * forceDir;
00346
00347 forces[i] += theForce;
00348 extForce += theForce;
00349 extVirial += outer(theForce,curPos);
00350
00351
00352 //CkPrintf ("DEBUG: now to get sprintf x y z's");
00353 sprintf (statbuf, "DEBUG: step= %d atom i= %d globID= %d T= %g %g %g C= %g %g %g F= %g %g %g startTheta= %g targTheta= %g forceMag= %g F.len= %g FC.len= %g\n",currentStep,i,p[i].id, targPos.x, targPos.y, targPos.z, curPos.x, curPos.y, curPos.z,theForce.x, theForce.y, theForce.z, molecule->get_stir_startTheta (p[i].id), targTheta, forceMag, theForce.length(), forces[i].length());
00354
00355
00356 CollectionMgr::Object()->sendDataStream(statbuf);
00357
00359
00360 }
00361
00362 //CkPrintf ("DEBUG: got past check for stirred\n");
00363 //GlobalId = p[i].id;
00364 //sprintf (statbuf, "DEBUG: i= %d Global= %d\n",i,GlobalId);
00365 //dout << "DEBUG: i= " << i << " Global=" << GlobalId <<"\n"<<endd;
00366 //CollectionMgr::Object()->sendDataStream(statbuf);
00367
00368 }
00369
00370 reduction->item(REDUCTION_MISC_ENERGY) += energy;
00371 ADD_VECTOR_OBJECT(reduction,REDUCTION_EXT_FORCE_NORMAL,extForce);
00372 ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,extVirial);
00373 reduction->submit();
00374
00375 }
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Definition at line 27 of file ComputeStir.h. Referenced by ComputeStir(), and doForce(). |
1.3.9.1