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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3439 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-11-19 16:00:00 +00:00
parent 3c5bfbd8df
commit a8183c9622
2 changed files with 8 additions and 6 deletions
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11
src/COLLOID/fix_wall_colloid.cpp
View File

@ -101,10 +101,11 @@ void FixWallColloid::wall_particle(int m, double coord)
int dim = m/2;
int side = m % 2;
if (side == 0) side = -1;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if (side == 0) delta = x[i][dim] - coord;
if (side < 0) delta = x[i][dim] - coord;
else delta = coord - x[i][dim];
if (delta <= 0.0) continue;
if (delta > cutoff[m]) continue;
@ -119,10 +120,10 @@ void FixWallColloid::wall_particle(int m, double coord)
r2inv = rinv*rinv;
r4inv = r2inv*r2inv;
r8inv = r4inv*r4inv;
fwall = (coeff1[m]*(rad8*rad + 27.0*rad4*rad2*rad*pow(delta,2.0)
+ 63.0*rad4*rad*pow(delta,4.0)
+ 21.0*rad2*rad*pow(delta,6.0))*r8inv -
new_coeff2*r2inv) * side;
fwall = side * (coeff1[m]*(rad8*rad + 27.0*rad4*rad2*rad*pow(delta,2.0)
+ 63.0*rad4*rad*pow(delta,4.0)
+ 21.0*rad2*rad*pow(delta,6.0))*r8inv -
new_coeff2*r2inv);
f[i][dim] -= fwall;
r2 = 0.5*diam - delta;
rinv2 = 1.0/r2;

3
src/fix_rdf.cpp
View File

@ -283,7 +283,8 @@ void FixRDF::end_of_step()
nideal = constant*nrdfatoms[j] *
(rupper*rupper*rupper - rlower*rlower*rlower);
irdf = rdfpair[i][j] - 1;
if (nrdfatoms[i]*nideal != 0.0) gr = hist_all[irdf][bin] / (nrdfatoms[i]*nideal);
if (nrdfatoms[i]*nideal != 0.0)
gr = hist_all[irdf][bin] / (nrdfatoms[i]*nideal);
else gr = 0.0;
ncoord[irdf] += gr*nideal;
fprintf(fp,"%f %f ",gr,ncoord[irdf]);