#include <ComputeEField.h>
Inheritance diagram for ComputeEField:
Public Member Functions | |
| ComputeEField (ComputeID c, PatchID pid) | |
| virtual | ~ComputeEField () |
| virtual void | doForce (FullAtom *p, Results *r) |
Public Attributes | |
| SubmitReduction * | reduction |
Definition at line 13 of file ComputeEField.h.
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Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved. Definition at line 14 of file ComputeEField.C. References ReductionMgr::Object(), reduction, REDUCTIONS_BASIC, and ReductionMgr::willSubmit(). 00015 : ComputeHomePatch(c,pid) 00016 { 00017 00018 reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); 00019 00020 }
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Definition at line 24 of file ComputeEField.C. 00026 {
00027 delete reduction;
00028 }
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Implements ComputeHomePatch. Definition at line 32 of file ComputeEField.C. References ADD_TENSOR_OBJECT, ADD_VECTOR_OBJECT, BigReal, CompAtom::charge, SimParameters::dt, SimParameters::eField, SimParameters::eFieldFreq, SimParameters::eFieldPhase, Results::f, Patch::flags, Force, SubmitReduction::item(), Patch::lattice, Node::Object(), Lattice::origin(), outer(), PI, Position, reduction, REDUCTION_EXT_FORCE_NORMAL, REDUCTION_MISC_ENERGY, REDUCTION_VIRIAL_NORMAL, Lattice::reverse_transform(), Node::simParameters, simParams, Flags::step, SubmitReduction::submit(), and TWOPI. 00032 {
00033
00034 SimParameters *simParams = Node::Object()->simParameters;
00035 Vector eField = simParams->eField;
00036 // Calculate the angular frequency in 1/fs.
00037 BigReal omega = TWOPI * simParams->eFieldFreq / 1000.;
00038 BigReal phi = PI/180.* simParams->eFieldPhase;
00039 BigReal t = patch->flags.step * simParams->dt;
00040 Vector eField1 = cos(omega * t - phi) * eField;
00041
00042 Force *forces = r->f[Results::normal];
00043 BigReal energy = 0;
00044 Force extForce = 0.;
00045 Tensor extVirial;
00046
00047 // Loop through and check each atom
00048 for (int i=0; i<numAtoms; i++) {
00049 Force force = p[i].charge * eField1;
00050 forces[i] += force;
00051 extForce += force;
00052 Position vpos = homePatch->lattice.reverse_transform(
00053 p[i].position, p[i].transform );
00054 energy -= force * (vpos - homePatch->lattice.origin());
00055 extVirial += outer(force,vpos);
00056 }
00057
00058 reduction->item(REDUCTION_MISC_ENERGY) += energy;
00059 ADD_VECTOR_OBJECT(reduction,REDUCTION_EXT_FORCE_NORMAL,extForce);
00060 ADD_TENSOR_OBJECT(reduction,REDUCTION_VIRIAL_NORMAL,extVirial);
00061 reduction->submit();
00062
00063 }
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Definition at line 22 of file ComputeEField.h. Referenced by ComputeEField(), and doForce(). |
1.3.9.1