version 1.32 | version 1.33 |
---|
| |
} | } |
} | } |
} | } |
feature_states[f_cv_linear]->enabled = lin; | set_enabled(f_cv_linear, lin); |
} | } |
| |
// Colvar is homogeneous if: | // Colvar is homogeneous if: |
| |
homogeneous = false; | homogeneous = false; |
} | } |
} | } |
feature_states[f_cv_homogeneous]->enabled = homogeneous; | set_enabled(f_cv_homogeneous, homogeneous); |
} | } |
| |
// Colvar is deemed periodic if: | // Colvar is deemed periodic if: |
| |
"Make sure that you know what you are doing!"); | "Make sure that you know what you are doing!"); |
} | } |
} | } |
feature_states[f_cv_periodic]->enabled = b_periodic; | set_enabled(f_cv_periodic, b_periodic); |
} | } |
| |
// check that cvcs are compatible | // check that cvcs are compatible |
| |
upper_boundary.type(value()); | upper_boundary.type(value()); |
upper_wall.type(value()); | upper_wall.type(value()); |
| |
feature_states[f_cv_scalar]->enabled = (value().type() == colvarvalue::type_scalar); | set_enabled(f_cv_scalar, (value().type() == colvarvalue::type_scalar)); |
| |
if (is_enabled(f_cv_scalar)) { | if (is_enabled(f_cv_scalar)) { |
| |
| |
active_cvc_square_norm = 0.; | active_cvc_square_norm = 0.; |
| |
for (size_t i = 0; i < cvcs.size(); i++) { | for (size_t i = 0; i < cvcs.size(); i++) { |
cvcs[i]->feature_states[f_cvc_active]->enabled = cvc_flags[i]; | cvcs[i]->set_enabled(f_cvc_active, cvc_flags[i]); |
if (cvcs[i]->is_enabled()) { | if (cvcs[i]->is_enabled()) { |
n_active_cvcs++; | n_active_cvcs++; |
active_cvc_square_norm += cvcs[i]->sup_coeff * cvcs[i]->sup_coeff; | active_cvc_square_norm += cvcs[i]->sup_coeff * cvcs[i]->sup_coeff; |