{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Resolution Convolution (4D) Example" ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "collapsed": true }, "outputs": [], "source": [ "%matplotlib inline\n", "import numpy as np\n", "from neutronpy import Instrument, Sample\n", "from neutronpy.instrument.tools import _modvec, _star\n", "import matplotlib.pyplot as plt" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "matplotlib version: 2.0.0\n", "numpy version: 1.12.1\n", "neutronpy version: 1.0.3\n" ] } ], "source": [ "import matplotlib as mpl\n", "import neutronpy as npy\n", "\n", "print('matplotlib version: ', mpl.__version__)\n", "print('numpy version: ', np.__version__)\n", "print('neutronpy version: ', npy.__version__)" ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "collapsed": true }, "outputs": [], "source": [ "def angle2(x, y, z, h, k, l, lattice):\n", " V, Vstar, latticestar = _star(lattice)\n", "\n", " return np.arccos(2 * np.pi * (h * x + k * y + l * z) / _modvec([x, y, z], lattice) / _modvec([h, k, l], latticestar))\n", "\n", "def sqw(H, K, L, W, p=None):\n", " '''S(Q, w) for a gapped excitation in a 1D antiferromagnet'''\n", " \n", " dx, dy, dz, cc, gamma = p[:5]\n", " \n", " omega_x = np.sqrt(cc ** 2 * np.sin(2 * np.pi * H) ** 2 + dx ** 2)\n", " omega_y = np.sqrt(cc ** 2 * np.sin(2 * np.pi * H) ** 2 + dy ** 2)\n", " omega_z = np.sqrt(cc ** 2 * np.sin(2 * np.pi * H) ** 2 + dz ** 2)\n", " \n", " lor_x = 1 / np.pi * gamma / ((W - omega_x) ** 2 + gamma ** 2)\n", " lor_y = 1 / np.pi * gamma / ((W - omega_y) ** 2 + gamma ** 2) \n", " lor_z = 1 / np.pi * gamma / ((W - omega_z) ** 2 + gamma ** 2)\n", " \n", " sqw = np.array([lor_x * (1 - np.cos(np.pi * H)) / omega_x / 2, \n", " lor_y * (1 - np.cos(np.pi * H)) / omega_y / 2, \n", " lor_z * (1 - np.cos(np.pi * H)) / omega_z / 2])\n", "\n", " return sqw\n", " \n", "def pref(H, K, L, W, EXP, p=None):\n", " '''More complicated prefactor'''\n", " I, bgr = p[5:]\n", " \n", " \n", " sample, rsample = EXP.get_lattice()\n", " q2 = _modvec([H, K, L], rsample) ** 2\n", " sd = q2 / (16 * np.pi ** 2)\n", " ff = 0.0163 * np.exp(-35.883 * sd) + 0.3916 * np.exp(-13.223 * sd) + 0.6052 * np.exp(-4.339 * sd) - 0.0133\n", " \n", " \n", " # Calculate the polarization factors for transverse excitations\n", " alphay = angle2(0, 1, 0, H, K, L, sample)\n", " alphaz = angle2(0, 0, 1, H, K, L, sample)\n", " alphax = angle2(1, 0, 0, H, K, L, sample)\n", "\n", " # Polarization factors for each of the three modes.\n", " polx = np.sin(alphax) ** 2\n", " poly = np.sin(alphay) ** 2\n", " polz = np.sin(alphaz) ** 2\n", "\n", " prefactor = np.array([ff ** 2 * polx * I, ff ** 2 * poly * I, ff ** 2 * polz * I])\n", "\n", " # Constant Background\n", " bgr = np.ones(H.shape) * bgr\n", " \n", " return np.ones(H.shape)[np.newaxis, ...]" ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "collapsed": true }, "outputs": [], "source": [ "sample = Sample(4., 4., 4., 90, 90, 90, mosaic=60., u=[1, 0, 0], v=[0, 1, 0])\n", "\n", "instr = Instrument(efixed=14.7, sample=sample, hcol=[50, 80, 50, 120], ana='PG(002)', mono='PG(002)', \n", " moncor=1, mono_mosaic=35., ana_mosaic=35.)\n", "\n", "instr.mono.dir = 1\n", "instr.sample.dir = -1\n", "instr.ana.dir = 1" ] }, { "cell_type": "code", "execution_count": 5, "metadata": { "collapsed": true }, "outputs": [], "source": [ "H1=1.5 \n", "K1=0\n", "L1=0.35\n", "W1=np.arange(20, 0, -0.5)\n", "\n", "q = [H1, K1, L1, W1] # q = [2, -0.18, 0, eValues]" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "collapsed": true }, "outputs": [], "source": [ "p = [3, 3, 3, 30, 0.4, 6e4, 40]\n", "\n", "output_fix = instr.resolution_convolution(sqw, pref, 1, q, METHOD='fix', ACCURACY=[5,5], p=p) # Fixed sample method\n", "\n", "output_mc = instr.resolution_convolution(sqw, pref, 1, q, METHOD='mc', ACCURACY=[5], p=p) # Monte Carlo Method" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 7, "metadata": {}, "output_type": "execute_result" }, { "data": { "image/png": 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+HyM5qyyl0s8/Lxem3W7XD9A9U+/j9j7gVxHxiwHqa3bc+nxu1OV3brQkkizr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\nZeJEYmZmmTiRmJlZJk4kZmaWyf8HLfwpreLtKDsAAAAASUVORK5CYII=\n", "text/plain": [ "" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "fig = plt.figure()\n", "ax = fig.add_subplot(111)\n", "\n", "ax.plot(W1, output_fix, 'o', mfc='w')\n", "ax.plot(W1, output_mc, 's', mfc='w')\n", "\n", "ax.set_xlabel('Energy')\n", "ax.set_ylabel('Intensity')" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.5.3" } }, "nbformat": 4, "nbformat_minor": 2 }