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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5092 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-22 15:31:02 +00:00
parent e0302dd520
commit c57c14d95b
1 changed files with 27 additions and 11 deletions
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38
src/COLLOID/fix_wall_colloid.cpp
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@ -72,15 +72,10 @@ void FixWallColloid::init()
void FixWallColloid::precompute(int m)
{
coeff1[m] = -4.0/315.0 * epsilon[m] * pow(sigma[m],6.0);
coeff2[m] = -2.0/3.0 * epsilon[m];
coeff1[m] = 4.0/315.0 * epsilon[m] * pow(sigma[m],6.0);
coeff2[m] = 2.0/3.0 * epsilon[m];
coeff3[m] = epsilon[m] * pow(sigma[m],6.0)/7560.0;
coeff4[m] = epsilon[m]/6.0;
double rinv = 1.0/cutoff[m];
double r2inv = rinv*rinv;
double r4inv = r2inv*r2inv;
offset[m] = coeff3[m]*r4inv*r4inv*rinv - coeff4[m]*r2inv*rinv;
}
/* ----------------------------------------------------------------------
@ -96,6 +91,7 @@ void FixWallColloid::wall_particle(int m, int which, double coord)
double r2,rinv2,r2inv2,r4inv2,r6inv2;
double r3,rinv3,r2inv3,r4inv3,r6inv3;
double rad,rad2,rad4,rad8,diam,new_coeff2;
double eoffset;
double **x = atom->x;
double **f = atom->f;
@ -136,20 +132,40 @@ void FixWallColloid::wall_particle(int m, int which, double coord)
+ 21.0*rad2*rad*pow(delta,6.0))*r8inv -
new_coeff2*r2inv);
f[i][dim] -= fwall;
r2 = 0.5*diam - delta;
r2 = rad - delta;
rinv2 = 1.0/r2;
r2inv2 = rinv2*rinv2;
r4inv2 = r2inv2*r2inv2;
r6inv2 = r4inv2*r2inv2;
r3 = delta + 0.5*diam;
r3 = delta + rad;
rinv3 = 1.0/r3;
r2inv3 = rinv3*rinv3;
r4inv3 = r2inv3*r2inv3;
r6inv3 = r4inv3*r2inv3;
ewall[0] += coeff3[m]*((-3.5*diam+delta)*r4inv2*r2inv2*rinv2
+ (3.5*diam+delta)*r4inv3*r2inv3*rinv3) -
coeff4[m]*((-diam*delta+r2*r3*(log(-r2)-log(r3)))*
(-rinv2)*rinv3) - offset[m];
coeff4[m]*((diam*delta-r2*r3*(log(-r2)-log(r3)))*
(-rinv2)*rinv3);
// offset depends on particle size
r2 = rad - cutoff[m];
rinv2 = 1.0/r2;
r2inv2 = rinv2*rinv2;
r4inv2 = r2inv2*r2inv2;
r6inv2 = r4inv2*r2inv2;
r3 = cutoff[m] + rad;
rinv3 = 1.0/r3;
r2inv3 = rinv3*rinv3;
r4inv3 = r2inv3*r2inv3;
r6inv3 = r4inv3*r2inv3;
eoffset = coeff3[m]*((-3.5*diam+cutoff[m])*r4inv2*r2inv2*rinv2
+ (3.5*diam+cutoff[m])*r4inv3*r2inv3*rinv3) -
coeff4[m]*((diam*cutoff[m]-r2*r3*(log(-r2)-log(r3)))*
(-rinv2)*rinv3);
ewall[0] -= eoffset;
ewall[m+1] += fwall;
}