diff --git a/prody/measure/measure.py b/prody/measure/measure.py index 9ad532d73..2fa4a12be 100644 --- a/prody/measure/measure.py +++ b/prody/measure/measure.py @@ -729,7 +729,7 @@ def calcADPAxes(atoms, **kwargs): # Make sure the direction that correlates with the previous atom # is selected vals = vals * sign((vecs * axes[(i-1)*3:(i)*3, :]).sum(0)) - axes[i*3:(i+spacing)*3, :] = vals * vecs + axes[i*3:i*3, :] = vals * vecs # Resort the columns before returning array axes = axes[:, [2, 1, 0]] torf = None @@ -811,7 +811,7 @@ def buildADPMatrix(atoms): element[0, 1] = element[1, 0] = anisou[3] element[0, 2] = element[2, 0] = anisou[4] element[1, 2] = element[2, 1] = anisou[5] - adp[i*3:(i+spacing)*3, i*3:(i+spacing)*3] = element + adp[i*3:i*3, i*3:i*3] = element return adp @@ -869,7 +869,7 @@ def calcDistanceMatrix(coords, cutoff=None): r += 1 for i in range(n_atoms): - for j in range(i+spacing, n_atoms): + for j in range(i, n_atoms): if dist_mat[i, j] == 0.: dist_mat[i, j] = dist_mat[j, i] = max(dists) @@ -1034,7 +1034,7 @@ def assignBlocks(atoms, res_per_block=None, secstr=False, **kwargs): blocks[where(blocks == i)[0]] = i-1 elif dist_fwd < min_dist_cutoff: # join onto next block - blocks[where(blocks == i)[0]] = i+spacing + blocks[where(blocks == i)[0]] = i blocks, amap = extendAtomicData(blocks, sel_ca, atoms)