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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14703 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-03-01 20:40:25 +00:00
parent 6e2893c768
commit 20beaccf0f
16 changed files with 1675 additions and 716 deletions
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12
lib/colvars/colvarcomp_rotations.cpp
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@ -88,9 +88,6 @@ colvar::orientation::orientation()
void colvar::orientation::calc_value()
{
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
@ -145,9 +142,6 @@ colvar::orientation_angle::orientation_angle()
void colvar::orientation_angle::calc_value()
{
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
@ -261,9 +255,6 @@ colvar::tilt::tilt()
void colvar::tilt::calc_value()
{
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
@ -331,9 +322,6 @@ colvar::spin_angle::spin_angle()
void colvar::spin_angle::calc_value()
{
// atoms.reset_atoms_data();
// atoms.read_positions();
atoms_cog = atoms.center_of_geometry();
rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));