working preliminary POC
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.gitignore
vendored
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4
.gitignore
vendored
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@ -0,0 +1,4 @@
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__pycache__
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.pyc
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venv
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.idea
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@ -2,12 +2,12 @@ from django.db import models
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# Create your models here.
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class Isotope(models.Model):
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n_protons = models.IntegerField()
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n_nucleons = models.IntegerField()
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stable = models.BooleanField()
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symbol = models.CharField(max_length=2)
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name = models.CharField(max_length=255)
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spin_quantum_number = models.FloatField()
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gamma = models.FloatField() # MHz/T
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natural_abundance = models.FloatField()
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quadrupole_moment = models.FloatField(null=True)
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n_protons = models.IntegerField(help_text="Protons in isotope")
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n_nucleons = models.IntegerField(help_text="Nucleons in isotope")
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stable = models.BooleanField(help_text="Is isotope stable?")
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symbol = models.CharField(max_length=2, help_text="Symbol of isotope")
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name = models.CharField(max_length=255, help_text="Name of isotope")
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spin_quantum_number = models.FloatField(help_text="Spin quantum number")
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gamma = models.FloatField(help_text="Gyromagnetic ratio in MHz/T") # MHz/T
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natural_abundance = models.FloatField(help_text="Natural abundance")
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quadrupole_moment = models.FloatField(null=True, help_text="Quadrupole moment")
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@ -1,18 +1,29 @@
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<div class="center">
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<h1>Basic Calculator</h1>
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<h1>NMR Frequency Calculator</h1>
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<form action="result">
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<input type="number" name="number1" placeholder="Enter first number">
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<br>
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<br>
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<input type="number" name="number2" placeholder="Enter second number">
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<br>
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<br>
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<button type="submit" name="add">Add</button>
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<button type="submit" name="subtract">Subtract</button>
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<button type="submit" name="multiply">Multiply</button>
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<button type="submit" name="divide">Divide</button>
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<table>
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<tr>
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<td>Source isotope:</td>
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<td> <input type="text" name="isotope1" placeholder="Current isotope"></td>
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</tr>
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<tr>
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<td>Source frequency in MHz: </td><td><input type="number" name="freq" step="any" placeholder="Larmor frequency in MHz"></td>
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</tr>
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<tr>
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<td>Destination isotope: <td><input type="text" name="isotope2" placeholder="Other isotope"></td>
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<td><button type="submit" name="transform">Search</button></td>
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</tr>
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<tr>
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<td>Frequency range in MHz: <td><input type="number" name="freq_range" step="any" placeholder="Range in MHz"></td>
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<td><button type="submit" name="search">Search</button></td>
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</tr>
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<tr>
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<td>Gradient in T/m:</td> <td><input type="number" name="gradient" step="any" placeholder="Gradient in T/m"></td>
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<td><button type="submit" name="calculate">Search</button></td>
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<td>(assuming 5mm sample diameter)</td>
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</tr>
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</table>
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</form>
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</div>
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@ -1,8 +1,36 @@
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<div class="center">
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The result is:
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<h1>{{ans}}</h1>
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<table>
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<caption>
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Table downloaded from <a href="https://easyspin.org/documentation/isotopetable.html">easyspin.org</a>
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(2023-07-29 markusro)
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</caption>
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<thead>
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<tr>
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<th scope="col">N</th>
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<th scope="col">Symbol</th>
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<th scope="col">Name</th>
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<th scope="col">f<sub>0</sub> in MHz</th>
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<th scope="col">Spin</th>
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<th scope="col">Nat. ab. in %</th>
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<th scope="col">γ in MHz/T</th>
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</tr>
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</thead>
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<tbody>
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{% for attr in ans %}
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<tr>
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{% for i in attr %}
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<td>{{ i }}</td>
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{% endfor %}
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</tr>
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{% endfor %}
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</tbody>
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</table>
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<a href="{% url 'home' %}">Go Back</a>
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</div>
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<style>
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.center {
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@ -11,5 +39,50 @@
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border: 3px solid #a5addb;
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padding: 10px;
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}
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table {
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border-collapse: collapse;
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border: 2px solid rgb(140 140 140);
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font-family: sans-serif;
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font-size: 1.2rem;
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letter-spacing: 1px;
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}
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caption {
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caption-side: bottom;
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padding: 8px;
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font-weight: normal;
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font-size: 0.8rem;
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text-align: center;
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}
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thead,
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tfoot {
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background-color: rgb(228 240 245);
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}
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th,
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td {
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border: 1px solid rgb(160 160 160);
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padding: 10px 4px;
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text-align: center;
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}
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td:last-of-type {
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text-align: center;
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}
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tbody > tr:nth-of-type(even) {
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background-color: rgb(237 238 242);
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}
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tfoot th {
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text-align: right;
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}
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tfoot td {
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font-weight: bold;
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}
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</style>
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@ -1,25 +1,76 @@
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from django.shortcuts import render
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from math import pi
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from django.shortcuts import render
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from django.utils.safestring import mark_safe
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import re
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from isotopapp.models import Isotope
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# Create your views here.
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def home(request):
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return render(request, 'home.html')
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def result(request):
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num1 = int(request.GET.get('number1'))
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num2 = int(request.GET.get('number2'))
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if request.GET.get('add') == "":
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ans = num1 + num2
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elif request.GET.get('subtract') == "":
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ans = num1 - num2
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elif request.GET.get('multiply') == "":
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ans = num1 * num2
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def extract_isotope_parts(isotope_str):
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"""Extracts the number and element from an isotope string (e.g., '23Na')."""
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print(isotope_str)
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match = re.match(r"(\d+)([A-Za-z]+)", isotope_str)
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if not match:
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raise ValueError("Invalid isotope format")
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return int(match.group(1)), match.group(2)
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def isotope_info(isotope, field):
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f_larmor = field*isotope.gamma
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if isotope.spin_quantum_number.as_integer_ratio()[1]==1:
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spin = int(isotope.spin_quantum_number)
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else:
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ans = num1 / num2
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spin = mark_safe(f"<sup>{isotope.spin_quantum_number.as_integer_ratio()[0]}</sup>⁄<sub>{isotope.spin_quantum_number.as_integer_ratio()[1]}</sub>")
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return [isotope.n_nucleons,
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mark_safe(f"<sup>{isotope.n_nucleons}</sup>{isotope.symbol}"),
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isotope.name.capitalize(),
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f"{f_larmor:.3f}",
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spin,
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f"{isotope.natural_abundance:.1f}",
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f"{isotope.gamma*1e6:.5e}"]
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def result(request):
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n1, element1 = extract_isotope_parts(request.GET.get('isotope1'))
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isotope1 = Isotope.objects.filter(symbol=element1, n_nucleons=n1).get()
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freq = float(request.GET.get('freq'))
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field_T = freq / isotope1.gamma
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close_isotopes = []
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if request.GET.get('search') == "":
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freq_range = float(request.GET.get('freq_range'))
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Isotope.objects.filter()
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# calculate the frequency for all isotopes and compile a list of close by isotopes
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for isotope in Isotope.objects.all():
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if isotope.gamma == 0: continue
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if not isotope.stable: continue
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f_Larmor = field_T*isotope.gamma
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if abs(f_Larmor - freq) <= freq_range:
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close_isotopes.append(isotope_info(isotope, field_T))
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ans = sorted(close_isotopes, key=lambda x: x[3])
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elif request.GET.get('calculate') == "":
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sample_diameter = 5e-3
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gradient = float(request.GET.get('gradient'))
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freq_range = sample_diameter/2 * gradient * isotope1.gamma
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for isotope in Isotope.objects.all():
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if isotope.gamma == 0: continue
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if not isotope.stable: continue
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f_Larmor = field_T*isotope.gamma
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if abs(f_Larmor - freq) <= freq_range:
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close_isotopes.append(isotope_info(isotope, field_T))
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ans = sorted(close_isotopes, key=lambda x: x[3])
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elif request.GET.get('transform') == "":
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n2, element2 = extract_isotope_parts(request.GET.get('isotope2'))
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isotope2 = Isotope.objects.filter(symbol=element2, n_nucleons=n2).get()
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#isotope_info(isotope2, field_T)
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ans = [isotope_info(isotope2, field_T)]
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return render(request, 'result.html', {'ans': ans})
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