diff --git a/tRMSF/trmsfkit.py b/tRMSF/trmsfkit.py index 714919e..4ae6626 100644 --- a/tRMSF/trmsfkit.py +++ b/tRMSF/trmsfkit.py @@ -85,14 +85,14 @@ def _single_frame(self): self.seg_length = 0 # Accumulate coordinates for averaging - self.avg_coordinates += self.atomgroup.positions + self.avg_coordinates += (self.atomgroup.positions - self.reference_positions)**2 self.seg_length += 1 # At the end of a segment, calculate the RMSF if (frame_index + 1) == self.skip or self._frame_index == (len(self._trajectory) - 1): avg_coordinates = self.avg_coordinates / self.seg_length - diff = self.reference_positions - avg_coordinates - rmsf = np.sqrt(np.sum(diff**2, axis=1)) + # diff = self.reference_positions - avg_coordinates + rmsf = np.sqrt(np.sum(avg_coordinates, axis=1)) self.results.trmsf[seg_num] = rmsf def _conclude(self):