From 2a61c36f4a91e35142272919f26692ba296c75f9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= Date: Tue, 12 Nov 2024 16:31:55 +0100 Subject: [PATCH] Cosmetic changes --- src/colvar_rotation_derivative.h | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/src/colvar_rotation_derivative.h b/src/colvar_rotation_derivative.h index 09752d521..ceaf728c3 100644 --- a/src/colvar_rotation_derivative.h +++ b/src/colvar_rotation_derivative.h @@ -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 }; @@ -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(ia, &dl0_2, &dq0_2, &ds_2); // make an infitesimal move along each cartesian coordinate of // this atom, and solve again the eigenvector problem