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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4154 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-05-19 15:50:45 +00:00
parent f90334711c
commit 7a83b26513
1 changed files with 6 additions and 7 deletions
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13
src/fix_move.cpp
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@ -369,7 +369,7 @@ void FixMove::initial_integrate(int vflag)
{
double dtfm;
double xold[3],a[3],b[3],c[3],d[3],disp[3];
double x0dotr,dx,dy,dz;
double ddotr,dx,dy,dz;
double delta = (update->ntimestep - time_origin) * dt;
@ -497,8 +497,8 @@ void FixMove::initial_integrate(int vflag)
// w = omega of rotation (from period)
// X0 = xoriginal = initial coord of atom
// R0 = runit = unit vector for R
// C = (X0 dot R0) R0 = projection of atom coord onto R
// D = X0 - P = vector from P to X0
// C = (D dot R0) R0 = projection of atom coord onto R line
// A = D - C = vector from R line to X0
// B = R0 cross A = vector perp to A in plane of rotation
// A,B define plane of circular rotation around R line
@ -516,14 +516,13 @@ void FixMove::initial_integrate(int vflag)
xold[1] = x[i][1];
xold[2] = x[i][2];
x0dotr = xoriginal[i][0]*runit[0] +
xoriginal[i][1]*runit[1] + xoriginal[i][2]*runit[2];
c[0] = x0dotr * runit[0];
c[1] = x0dotr * runit[1];
c[2] = x0dotr * runit[2];
d[0] = xoriginal[i][0] - point[0];
d[1] = xoriginal[i][1] - point[1];
d[2] = xoriginal[i][2] - point[2];
ddotr = d[0]*runit[0] + d[1]*runit[1] + d[2]*runit[2];
c[0] = ddotr*runit[0];
c[1] = ddotr*runit[1];
c[2] = ddotr*runit[2];
a[0] = d[0] - c[0];
a[1] = d[1] - c[1];
a[2] = d[2] - c[2];