DOC: Updated tutorial

mcocdawc · Oct 9, 2017 · 2ff2695 · 2ff2695
1 parent 55a3e8c
commit 2ff2695
Showing 1 changed file with 21 additions and 20 deletions.
diff --git a/Tutorial/Zmat.ipynb b/Tutorial/Zmat.ipynb
@@ -9,7 +9,7 @@
   },
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-   "execution_count": 23,
+   "execution_count": 1,
    "metadata": {
     "collapsed": true
    },
@@ -21,7 +21,7 @@
   },
   {
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-   "execution_count": 24,
+   "execution_count": 2,
    "metadata": {
     "collapsed": true
    },
@@ -40,7 +40,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
@@ -149,7 +149,7 @@
        "6    H       4  0.910922    5  107.000024    2  163.244987"
       ]
      },
-     "execution_count": 25,
+     "execution_count": 3,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -197,7 +197,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [
     {
@@ -212,7 +212,7 @@
        "Name: bond, dtype: float64"
       ]
      },
-     "execution_count": 26,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -234,7 +234,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -245,7 +245,7 @@
        "Name: atom, dtype: int64"
       ]
      },
-     "execution_count": 27,
+     "execution_count": 5,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -339,7 +339,7 @@
   },
   {
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-   "execution_count": 28,
+   "execution_count": 6,
    "metadata": {
     "collapsed": true
    },
@@ -352,7 +352,7 @@
   },
   {
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-   "execution_count": 29,
+   "execution_count": 7,
    "metadata": {
     "collapsed": true
    },
@@ -363,7 +363,7 @@
   },
   {
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-   "execution_count": 30,
+   "execution_count": 8,
    "metadata": {
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@@ -374,7 +374,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 31,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [
     {
@@ -483,7 +483,7 @@
        "6    H       4  0.910922    5  107.000024    2  163.244987"
       ]
      },
-     "execution_count": 31,
+     "execution_count": 9,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -494,7 +494,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 32,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
@@ -603,7 +603,7 @@
        "6    H       4  0.910922    5  107.000024    2  163.244987"
       ]
      },
-     "execution_count": 32,
+     "execution_count": 10,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -614,7 +614,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": 11,
    "metadata": {
     "collapsed": true
    },
@@ -988,8 +988,9 @@
     "cc.xyz_functions.view([m1 + (m2 - m1) * i / STEPS for i in range(STEPS)])\n",
     "\n",
     "# Uncomment if viewer cannot open molden files\n",
-    "for molecule in [m1 + (m2 - m1) * i / STEPS for i in range(STEPS)]:\n",
-    "    "
+    "# for molecule in [m1 + (m2 - m1) * i / STEPS for i in range(STEPS)]:\n",
+    "#     molecule.view()\n",
+    "#     time.sleep(1)"
    ]
   },
   {
@@ -1054,8 +1055,8 @@
     "cc.xyz_functions.view([x.get_cartesian() for x in zmats])\n",
     "\n",
     "# Uncomment if viewer cannot open molden files\n",
-    "# for i in range(2, 5):\n",
-    "#     symb_water.subs(d, i).get_cartesian().view()\n",
+    "# for molecule in [x.get_cartesian() for x in zmats]:\n",
+    "#     molecule.view()\n",
     "#     time.sleep(1)"
    ]
   },