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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9785 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-04-23 19:03:56 +00:00
parent 313bbf774b
commit f1c64db6a9
9 changed files with 165 additions and 265 deletions
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21
lib/colvars/colvarcomp_rotations.cpp
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@ -85,8 +85,8 @@ colvar::orientation::orientation()
void colvar::orientation::calc_value()
{
atoms.reset_atoms_data();
atoms.read_positions();
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
@ -142,8 +142,8 @@ colvar::orientation_angle::orientation_angle()
void colvar::orientation_angle::calc_value()
{
atoms.reset_atoms_data();
atoms.read_positions();
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
@ -206,8 +206,8 @@ colvar::tilt::tilt()
void colvar::tilt::calc_value()
{
atoms.reset_atoms_data();
atoms.read_positions();
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
@ -227,6 +227,11 @@ void colvar::tilt::calc_gradients()
atoms[ia].grad += (dxdq[iq] * (rot.dQ0_2[ia])[iq]);
}
}
if (b_debug_gradients) {
cvm::log ("Debugging tilt component gradients:\n");
debug_gradients (atoms);
}
}
@ -271,8 +276,8 @@ colvar::spin_angle::spin_angle()
void colvar::spin_angle::calc_value()
{
atoms.reset_atoms_data();
atoms.read_positions();
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();