Skip to content

Commit

Permalink
Cosmetic changes
Browse files Browse the repository at this point in the history
  • Loading branch information
jhenin authored and giacomofiorin committed Nov 13, 2024
1 parent d206bbd commit 2a61c36
Showing 1 changed file with 2 additions and 5 deletions.
7 changes: 2 additions & 5 deletions src/colvar_rotation_derivative.h
Original file line number Diff line number Diff line change
Expand Up @@ -36,9 +36,9 @@ inline void read_atom_coord(

/// \brief Helper enum class for specifying options in rotation_derivative::prepare_derivative
enum class rotation_derivative_dldq {
/// Require the derivative of the leading eigenvalue with respect to the atom coordinats
/// Require the derivative of the leading eigenvalue with respect to the atom coordinates
use_dl = 1 << 0,
/// Require the derivative of the leading eigenvector with respect to the atom coordinats
/// Require the derivative of the leading eigenvector with respect to the atom coordinates
use_dq = 1 << 1
};

Expand Down Expand Up @@ -574,9 +574,6 @@ void debug_gradients(
cvm::real S_new_eigval[4];
cvm::real S_new_eigvec[4][4];
for (size_t ia = 0; ia < pos2.size(); ++ia) {
// cvm::real const &a1x = pos1[ia].x;
// cvm::real const &a1y = pos1[ia].y;
// cvm::real const &a1z = pos1[ia].z;
deriv.template calc_derivative_wrt_group2<true, true, true>(ia, &dl0_2, &dq0_2, &ds_2);
// make an infitesimal move along each cartesian coordinate of
// this atom, and solve again the eigenvector problem
Expand Down

0 comments on commit 2a61c36

Please sign in to comment.