7cd15d13d91e2de78d53a5cdac661e63f64d59e8,prody/dynamics/adaptive.py,,calcStep,#Any#Any#Any#Any#Any#Any#Any#Any#,73

Before Change

                    .format("%4.3f"%c_sq[0], mode_ids[0]+1))
    else:
        LOGGER.info("Using {0} modes with square cumulative overlap {1} (Max mode number {2})"
                    .format(n_sel_modes, "%4.3f"%c_sq[torf_Fmin].max(), np.max(mode_ids)+1))

    if np.max(mode_ids) > n_modes-5:
        n_modes += 10

After Change

        torf_Fmin[0] = True
    
    if not np.all(torf_Fmin):
        i = np.where(torf_Fmin)[0].max()
        torf_Fmin[i+1] = True

    selected_mode_indices = np.arange(anm.numModes())[torf_Fmin]

Instances