ComputeCylindricalBC Class Reference

#include <ComputeCylindricalBC.h>

Inheritance diagram for ComputeCylindricalBC:

List of all members.

Public Member Functions
	ComputeCylindricalBC (ComputeID c, PatchID pid)
virtual	~ComputeCylindricalBC ()
virtual void	doForce (FullAtom *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 ComputeCylindricalBC.h.

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Constructor & Destructor Documentation

ComputeCylindricalBC::ComputeCylindricalBC (  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 ComputeCylindricalBC.C. References SimParameters::cylindricalBCAxis, SimParameters::cylindricalBCexp1, SimParameters::cylindricalBCexp2, SimParameters::cylindricalBCk1, SimParameters::cylindricalBCk2, SimParameters::cylindricalBCl1, SimParameters::cylindricalBCl2, SimParameters::cylindricalBCr1, SimParameters::cylindricalBCr2, SimParameters::cylindricalCenter, Node::Object(), ReductionMgr::Object(), reduction, REDUCTIONS_BASIC, Node::simParameters, simParams, and ReductionMgr::willSubmit(). : ComputeHomePatch(c,pid) { reduction = ReductionMgr::Object()->willSubmit(REDUCTIONS_BASIC); SimParameters *simParams = Node::Object()->simParameters; // Get parameters from the SimParameters object axis = simParams->cylindricalBCAxis; r1 = simParams->cylindricalBCr1; r2 = simParams->cylindricalBCr2; r1_2 = r1*r1; r2_2 = r2*r2; k1 = simParams->cylindricalBCk1; k2 = simParams->cylindricalBCk2; exp1 = simParams->cylindricalBCexp1; exp2 = simParams->cylindricalBCexp2; //Additions for ends l1 = simParams->cylindricalBCl1; l2 = simParams->cylindricalBCl2; l1_2 = l1*l1; l2_2 = l2*l2; // Check to see if this is one set of parameters or two if (r2 > -1.0) { twoForces = TRUE; } else { twoForces = FALSE; } center = simParams->cylindricalCenter; }

ComputeCylindricalBC::~ComputeCylindricalBC (   )  [virtual]

Definition at line 72 of file ComputeCylindricalBC.C. { delete reduction; }

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Member Function Documentation

void ComputeCylindricalBC::doForce (  FullAtom *  p, Results *  r )  [virtual]

Implements ComputeHomePatch. Definition at line 93 of file ComputeCylindricalBC.C. References BigReal, Results::f, Force, SubmitReduction::item(), j, CompAtom::position, reduction, REDUCTION_BC_ENERGY, SubmitReduction::submit(), Vector::x, Vector::y, and Vector::z. { Vector diff; // Distance from atom to center of cylinder 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 cylinder BigReal eval; // Energy value for this atom BigReal fval; // Force magnitude for this atom // aliases to work with old code FullAtom *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 // cylinder diff.x = ( axis == 'x' ? 0.0 : x[i].position.x - center.x ); diff.y = ( axis == 'y' ? 0.0 : x[i].position.y - center.y ); diff.z = ( axis == 'z' ? 0.0 : 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; } } } // Loop through and check each atom for (i=0; i<numAtoms; i++) { // Calculate the vector from the atom to the center of the // cylinder diff.x = ( axis != 'x' ? 0.0 : x[i].position.x - center.x ); diff.y = ( axis != 'y' ? 0.0 : x[i].position.y - center.y ); diff.z = ( axis != 'z' ? 0.0 : 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 > l1_2) || (twoForces && (dist_2 > l2_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 > l1) { //printf ("Do faces one force z=%f\n", dist); // 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 - l1); 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 > l2) ) { //printf ("Do faces two force z=%f\n", dist); // 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 - l2); 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* ComputeCylindricalBC::reduction

Definition at line 37 of file ComputeCylindricalBC.h. Referenced by ComputeCylindricalBC(), and doForce().

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

• ComputeCylindricalBC.h
• ComputeCylindricalBC.C

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