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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11135 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-12-19 17:57:48 +00:00
parent adaba95e40
commit 1d7317df5c
1 changed files with 4 additions and 5 deletions
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9
src/fix_deposit.cpp
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@ -201,7 +201,7 @@ void FixDeposit::pre_exchange()
double coord[3],lamda[3],delx,dely,delz,rsq;
double alpha,beta,gamma;
double r[3],rotmat[3][3],quat[4];
double *newcoord,*center;
double *newcoord;
// just return if should not be called on this timestep
@ -313,12 +313,11 @@ void FixDeposit::pre_exchange()
MathExtra::norm3(r);
MathExtra::axisangle_to_quat(r,theta,quat);
MathExtra::quat_to_mat(quat,rotmat);
center = onemol->center;
for (i = 0; i < natom; i++) {
MathExtra::matvec(rotmat,onemol->dx[i],coords[i]);
coords[i][0] += center[0] + coord[0];
coords[i][1] += center[1] + coord[1];
coords[i][2] += center[2] + coord[2];
coords[i][0] += coord[0];
coords[i][1] += coord[1];
coords[i][2] += coord[2];
imageflags[i] = ((tagint) IMGMAX << IMG2BITS) |
((tagint) IMGMAX << IMGBITS) | IMGMAX;