git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13444 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-04-30 14:09:42 +00:00
parent 71df48bd6a
commit f539e43b22
22 changed files with 438 additions and 625 deletions
--- a/lib/colvars/colvartypes.cpp
+++ b/lib/colvars/colvartypes.cpp
@ -501,7 +501,6 @@ void colvarmodule::rotation::calc_optimal_rotation(std::vector<cvm::atom_pos> co
          cvm::quaternion const Q0_new(S_new_eigvec[0]);

          cvm::real const DL0 = (dl0_2[comp]) * colvarmodule::debug_gradients_step_size;
-          cvm::quaternion const q0(Q0);
          cvm::quaternion const DQ0(dq0_2[0][comp] * colvarmodule::debug_gradients_step_size,
                                    dq0_2[1][comp] * colvarmodule::debug_gradients_step_size,
                                    dq0_2[2][comp] * colvarmodule::debug_gradients_step_size,