bugfix

njzjz · Jul 7, 2019 · 640f0c5 · 640f0c5
1 parent fa0155b
commit 640f0c5
Showing 1 changed file with 7 additions and 8 deletions.
diff --git a/mddatasetbuilder/datasetbuilder.py b/mddatasetbuilder/datasetbuilder.py
@@ -295,26 +295,25 @@ def _convertgjf(self, gjffilename, takenatomidindex, atoms_whole):
                               "O", "O"] else(Counter(atoms_whole[atoms].get_chemical_symbols())['H'] % 2 + 1)), takenatomidindex))
         multiplicity_whole = sum(multiplicities)-len(takenatomidindex)+1
         multiplicity_whole_str = f'0 {multiplicity_whole}'
-        qmkeywords = self.qmkeywords
         title = '\nGenerated by MDDatasetMaker (Author: Jinzhe Zeng)\n'
-        if len(qmkeywords) > 1:
+        if len(self.qmkeywords) > 1:
             connect = '\n--link1--\n'
             chk = [f'%chk={os.path.splitext(os.path.basename(gjffilename))[0]}.chk']
         else:
             chk = []
         if len(takenatomidindex) == 1 or not self.fragment:
-            buff.extend((*chk, qmkeywords[0], title, multiplicity_whole_str))
+            buff.extend((*chk, self.qmkeywords[0], title, multiplicity_whole_str))
             buff.extend(map(lambda atom: "{} {:.5f} {:.5f} {:.5f}".format(
                 atom.symbol, *atom.position), atoms_whole))
         else:
-            qmkeywords[0] = f'{qmkeywords[0]} guess=fragment={len(takenatomidindex)}'
-            multiplicities_str = multiplicity_whole_str + ' '.join(
-                [f'0 {multiplicity}' for multiplicity in multiplicities])
-            buff.extend((*chk, qmkeywords[0], title, multiplicities_str))
+            kw0 = f'{self.qmkeywords[0]} guess=fragment={len(takenatomidindex)}'
+            multiplicities_str ="{} {}".format(multiplicity_whole_str, ' '.join(
+                [f'0 {multiplicity}' for multiplicity in multiplicities]))
+            buff.extend((*chk, kw0, title, multiplicities_str))
             for index, atoms in enumerate(takenatomidindex, 1):
                 buff.extend(map(lambda atom: '{}(Fragment={}) {:.5f} {:.5f} {:.5f}'.format(
                     atom.symbol, index, *atom.position), atoms_whole[atoms]))
-        for kw in itertools.islice(qmkeywords, 1, None):
+        for kw in itertools.islice(self.qmkeywords, 1, None):
             buff.extend((connect, *chk, kw,
                          title, f'0 {multiplicity_whole}', '\n'))
         buff.append('\n')