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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8701 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-23 13:09:47 +00:00
parent 7ebff3faf6
commit 81ec0e96e1
12 changed files with 86 additions and 163 deletions
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18
lib/colvars/colvarcomp.cpp
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@ -71,21 +71,3 @@ void colvar::cvc::calc_Jacobian_derivative()
cvm::fatal_error ("Error: calculation of inverse gradients is not implemented "
"for colvar components of type \""+function_type+"\".\n");
}
colvarvalue colvar::cvc::fdiff_change (cvm::atom_group &group)
{
colvarvalue change (x.type());
if (group.old_pos.size()) {
for (size_t i = 0; i < group.size(); i++) {
cvm::rvector const &pold = group.old_pos[i];
cvm::rvector const &p = group[i].pos;
change += group[i].grad * (p - pold);
}
}
// save for next step
group.old_pos = group.positions();
return change;
}