Merge pull request #632 from ISISNeutronMuon/chi/dlpoly-grad-conv-fix

Fixed dl-poly gradient conversion fix

MDANSE/Src/MDANSE/Framework/Converters/DL_POLY.py

@@ -109,7 +109,7 @@ def read_step(self, step):
             config.append(velocities)
 
         # Case of the velocities + gradients
-        elif self["keytrj"] > 1:
+        if self["keytrj"] > 1:
             gradients *= self._grad_conversion
             config.append(gradients)
 

MDANSE/Tests/UnitTests/Data/FIELD_methanol_short

@@ -0,0 +1,43 @@
+methanol
+units kJ
+molecules 1
+methanol 
+nummols 1000
+atoms   6
+CT       12.0110    0.1450     1     0
+OH       15.9990   -0.6830     1     1
+HO        1.0080    0.4180     1     0
+HC        1.0080    0.0400     1     0
+HC        1.0080    0.0400     1     0
+HC        1.0080    0.0400     1     0
+constraints   5
+1   2     1.410
+1   4     1.090
+1   5     1.090
+1   6     1.090
+2   3     0.945
+angles   7
+harm    4   1   5    138.0720  107.800
+harm    4   1   6    138.0720  107.800
+harm    5   1   6    138.0720  107.800
+harm    1   2   3    230.1200  108.500
+harm    2   1   4    146.4400  109.500
+harm    2   1   5    146.4400  109.500
+harm    2   1   6    146.4400  109.500
+dihedrals   3
+cos3    3   2   1   4      0.0000      0.0000      1.8828  0.50 0.50
+cos3    3   2   1   5      0.0000      0.0000      1.8828  0.50 0.50
+cos3    3   2   1   6      0.0000      0.0000      1.8828  0.50 0.50
+finish
+vdw  10
+CT       CT        lj      0.276144  3.500000
+CT       OH        lj      0.443188  3.304542
+CT       HO        lj      0.000000  0.000000
+CT       HC        lj      0.186176  2.958040
+OH       OH        lj      0.711280  3.120000
+OH       HO        lj      0.000000  0.000000
+OH       HC        lj      0.298797  2.792848
+HO       HO        lj      0.000000  0.000000
+HO       HC        lj      0.000000  0.000000
+HC       HC        lj      0.125520  2.500000
+close