ComputeSphericalBC Class Reference

#include <ComputeSphericalBC.h>

Inheritance diagram for ComputeSphericalBC:

List of all members.

Public Member Functions
	ComputeSphericalBC (ComputeID c, PatchID pid)
virtual	~ComputeSphericalBC ()
virtual void	doForce (CompAtom *p, Results *r)
Public Attributes
SubmitReduction *	reduction

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Detailed Description

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

Definition at line 13 of file ComputeSphericalBC.h.

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Constructor & Destructor Documentation

ComputeSphericalBC::ComputeSphericalBC (  ComputeID  c, PatchID  pid )

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved. Definition at line 25 of file ComputeSphericalBC.C. References Node::Object(), ReductionMgr::Object(), reduction, REDUCTIONS_BASIC, Node::simParameters, simParams, SimParameters::sphericalBCexp1, SimParameters::sphericalBCexp2, SimParameters::sphericalBCk1, SimParameters::sphericalBCk2, SimParameters::sphericalBCr1, SimParameters::sphericalBCr2, SimParameters::sphericalCenter, and ReductionMgr::willSubmit(). : ComputePatch(c,pid) { reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); SimParameters *simParams = Node::Object()->simParameters; // Get parameters from the SimParameters object r1 = simParams->sphericalBCr1; r2 = simParams->sphericalBCr2; r1_2 = r1*r1; r2_2 = r2*r2; k1 = simParams->sphericalBCk1; k2 = simParams->sphericalBCk2; exp1 = simParams->sphericalBCexp1; exp2 = simParams->sphericalBCexp2; // Check to see if this is one set of parameters or two if (r2 > -1.0) { twoForces = TRUE; } else { twoForces = FALSE; } center = simParams->sphericalCenter; }

ComputeSphericalBC::~ComputeSphericalBC (   )  [virtual]

Definition at line 66 of file ComputeSphericalBC.C. { delete reduction; }

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Member Function Documentation

void ComputeSphericalBC::doForce (  CompAtom *  p, Results *  r )  [virtual]

Implements ComputePatch. Definition at line 89 of file ComputeSphericalBC.C. References BigReal, Force, CompAtom::position, REDUCTION_BC_ENERGY, Vector::x, Vector::y, and Vector::z. { Vector diff; // Distance from atom to center of sphere Vector f; // Calculated force vector int i, j; // Loop counters BigReal dist, dist_2; // Distance from atom to center, and this // distance squared BigReal rval; // Difference between distance from atom // to center and radius of sphere BigReal eval; // Energy value for this atom BigReal fval; // Force magnitude for this atom // aliases to work with old code CompAtom *x = p; Force *forces = r->f[Results::normal]; BigReal energy = 0; // Loop through and check each atom for (i=0; i<numAtoms; i++) { // Calculate the vector from the atom to the center of the // sphere diff.x = x[i].position.x - center.x; diff.y = x[i].position.y - center.y; diff.z = x[i].position.z - center.z; // Calculate the distance squared dist_2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z; // Look to see if we are outside either radius if ( (dist_2 > r1_2) || (twoForces && (dist_2 > r2_2)) ) { // Calculate the distance to the center dist = sqrt(dist_2); // Normalize the direction vector diff /= dist; // Check to see if we are outside radius 1 if (dist > r1) { // Assign the force vector to the // unit direction vector f.x = diff.x; f.y = diff.y; f.z = diff.z; // Calculate the energy which is // e = k1*(r_i-r_center)^exp1 eval = k1; rval = fabs(dist - r1); for (j=0; j<exp1; j++) { eval *= rval; } energy += eval; // Now calculate the force which is // e = -k1*exp1*(r_i-r_center1)^(exp1-1) fval = -exp1*k1; for (j=0; j<exp1-1; j++) { fval *= rval; } // Multiply the force magnitude to the // unit direction vector to get the // resulting force f *= fval; // Add the force to the force vectors forces[i].x += f.x; forces[i].y += f.y; forces[i].z += f.z; } // Check to see if there is a second radius // and if we are outside of it if (twoForces && (dist > r2) ) { // Assign the force vector to the // unit direction vector f.x = diff.x; f.y = diff.y; f.z = diff.z; // Calculate the energy which is // e = k2*(r_i-r_center2)^exp2 eval = k2; rval = fabs(dist - r2); for (j=0; j<exp2; j++) { eval *= rval; } energy += eval; // Now calculate the force which is // e = -k2*exp2*(r_i-r_center2)^(exp2-1) fval = -exp2*k2; for (j=0; j<exp2-1; j++) { fval *= rval; } // Multiply the force magnitude to the // unit direction vector to get the // resulting force f *= fval; // Add the force to the force vectors forces[i].x += f.x; forces[i].y += f.y; forces[i].z += f.z; } } } reduction->item(REDUCTION_BC_ENERGY) += energy; reduction->submit(); }

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Member Data Documentation

SubmitReduction* ComputeSphericalBC::reduction

Definition at line 36 of file ComputeSphericalBC.h. Referenced by ComputeSphericalBC().

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The documentation for this class was generated from the following files:

• ComputeSphericalBC.h
• ComputeSphericalBC.C

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