working preliminary POC

.gitignore

@@ -0,0 +1,4 @@
+__pycache__
+.pyc
+venv
+.idea

isotables/isotopapp/models.py

@@ -2,12 +2,12 @@ from django.db import models
 
 # Create your models here.
 class Isotope(models.Model):
-    n_protons = models.IntegerField()
+    n_protons = models.IntegerField(help_text="Protons in isotope")
-    n_nucleons = models.IntegerField()
+    n_nucleons = models.IntegerField(help_text="Nucleons in isotope")
-    stable = models.BooleanField()
+    stable = models.BooleanField(help_text="Is isotope stable?")
-    symbol = models.CharField(max_length=2)
+    symbol = models.CharField(max_length=2, help_text="Symbol of isotope")
-    name = models.CharField(max_length=255)
+    name = models.CharField(max_length=255, help_text="Name of isotope")
-    spin_quantum_number = models.FloatField()
+    spin_quantum_number = models.FloatField(help_text="Spin quantum number")
-    gamma = models.FloatField() # MHz/T
+    gamma = models.FloatField(help_text="Gyromagnetic ratio in MHz/T") # MHz/T
-    natural_abundance = models.FloatField()
+    natural_abundance = models.FloatField(help_text="Natural abundance")
-    quadrupole_moment = models.FloatField(null=True)
+    quadrupole_moment = models.FloatField(null=True, help_text="Quadrupole moment")

isotables/isotopapp/templates/home.html

@@ -1,18 +1,29 @@
 <div class="center">
-    <h1>Basic Calculator</h1>
+    <h1>NMR Frequency Calculator</h1>
     
     <form action="result">
-        <input type="number" name="number1" placeholder="Enter first number">
+        <table>
-        <br>
+            <tr>
-        <br> 
+                <td>Source isotope:</td>
-        <input type="number" name="number2" placeholder="Enter second number">
+                <td> <input type="text" name="isotope1" placeholder="Current isotope"></td>
-        <br>
+        </tr>
-        <br>
+        <tr>
-        <button type="submit" name="add">Add</button>
+        <td>Source frequency in MHz: </td><td><input type="number" name="freq" step="any" placeholder="Larmor frequency in MHz"></td>
-        <button type="submit" name="subtract">Subtract</button>
+        </tr>
-        <button type="submit" name="multiply">Multiply</button>
+        <tr>
-        <button type="submit" name="divide">Divide</button>
+        <td>Destination isotope: <td><input type="text" name="isotope2" placeholder="Other isotope"></td>
-    
+            <td><button type="submit" name="transform">Search</button></td>
+        </tr>
+        <tr>
+        <td>Frequency range in MHz: <td><input type="number" name="freq_range" step="any" placeholder="Range in MHz"></td>
+            <td><button type="submit" name="search">Search</button></td>
+        </tr>
+        <tr>
+        <td>Gradient in T/m:</td> <td><input type="number" name="gradient" step="any" placeholder="Gradient in T/m"></td>
+            <td><button type="submit" name="calculate">Search</button></td>
+            <td>(assuming 5mm sample diameter)</td>
+        </tr>
+        </table>
     </form>
     </div>
     

isotables/isotopapp/templates/result.html

@@ -1,8 +1,36 @@
+
 <div class="center">
-    The result is: 
+    <table>
-    <h1>{{ans}}</h1>
+        <caption>
+            Table downloaded from <a href="https://easyspin.org/documentation/isotopetable.html">easyspin.org</a>
+            (2023-07-29 markusro)
+        </caption>
+        <thead>
+        <tr>
+            <th scope="col">N</th>
+            <th scope="col">Symbol</th>
+            <th scope="col">Name</th>
+            <th scope="col">f<sub>0</sub> in MHz</th>
+            <th scope="col">Spin</th>
+            <th scope="col">Nat. ab. in %</th>
+            <th scope="col">&gamma; in MHz/T</th>
+        </tr>
+        </thead>
+        <tbody>
+
+        {% for attr in ans %}
+            <tr>
+                {% for i in attr %}
+                    <td>{{ i }}</td>
+                {% endfor %}
+            </tr>
+        {% endfor %}
+        </tbody>
+    </table>
 
     <a href="{% url 'home' %}">Go Back</a>
+
+
 </div>
 <style>
     .center {
@@ -11,5 +39,50 @@
         border: 3px solid #a5addb;
         padding: 10px;
     }
+
+    table {
+        border-collapse: collapse;
+        border: 2px solid rgb(140 140 140);
+        font-family: sans-serif;
+        font-size: 1.2rem;
+        letter-spacing: 1px;
+    }
+
+    caption {
+        caption-side: bottom;
+        padding: 8px;
+        font-weight: normal;
+        font-size: 0.8rem;
+        text-align: center;
+    }
+
+    thead,
+    tfoot {
+        background-color: rgb(228 240 245);
+    }
+
+    th,
+    td {
+        border: 1px solid rgb(160 160 160);
+        padding: 10px 4px;
+        text-align: center;
+    }
+
+    td:last-of-type {
+        text-align: center;
+    }
+
+    tbody > tr:nth-of-type(even) {
+        background-color: rgb(237 238 242);
+    }
+
+    tfoot th {
+        text-align: right;
+    }
+
+    tfoot td {
+        font-weight: bold;
+    }
+
 </style>
     

isotables/isotopapp/views.py

@@ -1,25 +1,76 @@
-from django.shortcuts import render
+from math import pi
 
+from django.shortcuts import render
+from django.utils.safestring import mark_safe
+import re
+
+
+from isotopapp.models import Isotope
 # Create your views here.
 
 def home(request):
     return render(request, 'home.html')
 
-def result(request):
+def extract_isotope_parts(isotope_str):
-    num1 = int(request.GET.get('number1'))
+    """Extracts the number and element from an isotope string (e.g., '23Na')."""
-    num2 = int(request.GET.get('number2'))
+    print(isotope_str)
-
+    match = re.match(r"(\d+)([A-Za-z]+)", isotope_str)
-
+    if not match:
-    if request.GET.get('add') == "":
+        raise ValueError("Invalid isotope format")
-        ans = num1 + num2
+    return int(match.group(1)), match.group(2)
-
-    elif request.GET.get('subtract') == "":
-        ans = num1 - num2
-
-    elif request.GET.get('multiply') == "":
-        ans = num1 * num2
 
+def isotope_info(isotope, field):
+    f_larmor = field*isotope.gamma
+    if isotope.spin_quantum_number.as_integer_ratio()[1]==1:
+        spin = int(isotope.spin_quantum_number)
     else:
-        ans = num1 / num2
+        spin = mark_safe(f"<sup>{isotope.spin_quantum_number.as_integer_ratio()[0]}</sup>&frasl;<sub>{isotope.spin_quantum_number.as_integer_ratio()[1]}</sub>")
+    return [isotope.n_nucleons,
+            mark_safe(f"<sup>{isotope.n_nucleons}</sup>{isotope.symbol}"),
+            isotope.name.capitalize(),
+            f"{f_larmor:.3f}",
+            spin,
+            f"{isotope.natural_abundance:.1f}",
+            f"{isotope.gamma*1e6:.5e}"]
+
+def result(request):
+    n1, element1 = extract_isotope_parts(request.GET.get('isotope1'))
+    isotope1 = Isotope.objects.filter(symbol=element1, n_nucleons=n1).get()
+
+
+    freq = float(request.GET.get('freq'))
+
+    field_T = freq / isotope1.gamma
+
+    close_isotopes = []
+
+    if request.GET.get('search') == "":
+        freq_range = float(request.GET.get('freq_range'))
+        Isotope.objects.filter()
+        # calculate the frequency for all isotopes and compile a list of close by isotopes
+        for isotope in Isotope.objects.all():
+            if isotope.gamma == 0: continue
+            if not isotope.stable: continue
+            f_Larmor = field_T*isotope.gamma
+            if abs(f_Larmor - freq) <= freq_range:
+                close_isotopes.append(isotope_info(isotope, field_T))
+        ans = sorted(close_isotopes, key=lambda x: x[3])
+
+    elif request.GET.get('calculate') == "":
+        sample_diameter = 5e-3
+        gradient = float(request.GET.get('gradient'))
+        freq_range =  sample_diameter/2 * gradient * isotope1.gamma
+        for isotope in Isotope.objects.all():
+            if isotope.gamma == 0: continue
+            if not isotope.stable: continue
+            f_Larmor = field_T*isotope.gamma
+            if abs(f_Larmor - freq) <= freq_range:
+                close_isotopes.append(isotope_info(isotope, field_T))
+        ans = sorted(close_isotopes, key=lambda x: x[3])
+    elif request.GET.get('transform') == "":
+        n2, element2 = extract_isotope_parts(request.GET.get('isotope2'))
+        isotope2 = Isotope.objects.filter(symbol=element2, n_nucleons=n2).get()
+        #isotope_info(isotope2, field_T)
+        ans = [isotope_info(isotope2, field_T)]
 
     return render(request, 'result.html', {'ans': ans})