{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Demo: hkl_soleil Python API\n", "\n", "Exercise Hkl's (libhkl) Python API.\n", "\n", "**Note**: This demo is a work-in-progress. It does not use the `hklpy2` package\n", "(other than to load `libhkl`)." ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "from libhkl_python_api import Diffractometer, Table\n", "from pprint import pprint\n", "import numpy" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Create diffractometer object" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "{'Hkl': 'v5.0.0.3434',\n", " 'engine': 'hkl',\n", " 'geometry': 'E4CV',\n", " 'lattice': {'a': 5.431,\n", " 'alpha': 90.0,\n", " 'b': 5.431,\n", " 'beta': 90.0,\n", " 'c': 5.431,\n", " 'gamma': 90.0},\n", " 'mode': 'psi_constant',\n", " 'sample': 'silicon',\n", " 'wavelength': 1.54}\n" ] } ], "source": [ "e4cv = Diffractometer(\"E4CV\", engine=\"hkl\")\n", "\n", "a0 = 5.431\n", "e4cv.wavelength = 1.54\n", "e4cv.sample_name = \"silicon\"\n", "e4cv.lattice = a0, a0, a0, 90, 90, 90\n", "e4cv.mode = \"psi_constant\"\n", "\n", "e4cv.angles = (30, 0, 0, 60)\n", "e4cv.extras = dict(h2=1, k2=0, l2=0, psi=0)\n", "e4cv.pseudos = (1, 0, 1)\n", "\n", "pprint(e4cv.info)" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "h k l \n", "1.0 0.0 1.0 \n", "\n", "omega chi phi tth \n", "30.0 0.0 0.0 60.0 \n", "\n" ] } ], "source": [ "e4cv.wh" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Scan angle $\\psi$ around virtual $(h_2 k_2 l_2)$ axis in `psi_constant` mode" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Scan psi from -140.11 to 140.0 with 16 points. e4cv.mode='psi_constant'\n", "=== === === === === === ====== ======= ====== ===== ======\n", "h k l h2 k2 l2 psi omega chi phi tth \n", "=== === === === === === ====== ======= ====== ===== ======\n", "1.0 0.0 1.0 1.0 0.0 0.0 -140.1 101.567 -140.1 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -121.4 101.567 -121.4 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -102.8 101.567 -102.8 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -84.1 101.567 -84.1 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -65.4 101.567 -65.4 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -46.7 101.567 -46.7 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -28.1 101.567 -28.1 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 -9.4 101.567 -9.4 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 9.3 101.567 9.3 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 28.0 101.567 28.0 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 46.6 101.567 46.6 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 65.3 101.567 65.3 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 84.0 101.567 84.0 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 102.7 101.567 102.7 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 121.3 101.567 121.3 -45.0 23.133\n", "1.0 0.0 1.0 1.0 0.0 0.0 140.0 101.567 140.0 -45.0 23.133\n", "=== === === === === === ====== ======= ====== ===== ======\n", "\n" ] } ], "source": [ "start, finish, np = -140.11, 140.0, 16\n", "e4cv.mode = \"psi_constant\"\n", "print(f\"Scan psi from {start} to {finish} with {np} points. {e4cv.mode=!r}\")\n", "table = Table()\n", "for psi in numpy.linspace(start, finish, num=np):\n", " e4cv.extras = dict(psi=round(psi, ndigits=1)) # only update psi\n", " e4cv.forward(1, 0, 1)\n", " if len(e4cv.solutions) > 0:\n", " results = e4cv.pseudos\n", " results.update(e4cv.extras)\n", " results.update(e4cv.solutions[0])\n", " table.add(results)\n", "print(table)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Scan $\\omega$ axis in `constant_omega` mode" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [], "source": [ "omega = 27.5 # a somewhat arbitrary choice for this demo\n", "chi, phi, tth = 0, 0, 60\n", "e4cv.mode = \"constant_omega\"\n", "e4cv.angles = omega, chi, phi, tth" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "{'Hkl': 'v5.0.0.3434',\n", " 'engine': 'hkl',\n", " 'geometry': 'E4CV',\n", " 'lattice': {'a': 5.431,\n", " 'alpha': 90.0,\n", " 'b': 5.431,\n", " 'beta': 90.0,\n", " 'c': 5.431,\n", " 'gamma': 90.0},\n", " 'mode': 'constant_omega',\n", " 'sample': 'silicon',\n", " 'wavelength': 1.54}\n" ] } ], "source": [ "pprint(e4cv.info)" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Scan h from -1.03 to 1.0001 with 16 points. e4cv.mode='constant_omega'\n", "======= === === ===== === ======= ======\n", "h k l omega chi phi tth \n", "======= === === ===== === ======= ======\n", "-1.03 0.0 1.0 27.5 0.0 -61.603 23.488\n", "-0.8947 0.0 1.0 27.5 0.0 -58.351 21.933\n", "-0.7593 0.0 1.0 27.5 0.0 -54.456 20.509\n", "-0.624 0.0 1.0 27.5 0.0 -49.843 19.24 \n", "-0.4886 0.0 1.0 27.5 0.0 -44.463 18.158\n", "-0.3533 0.0 1.0 27.5 0.0 -38.31 17.296\n", "-0.218 0.0 1.0 27.5 0.0 -31.452 16.687\n", "-0.0826 0.0 1.0 27.5 0.0 -24.044 16.357\n", "0.0527 0.0 1.0 27.5 0.0 -16.32 16.324\n", "0.1881 0.0 1.0 27.5 0.0 -8.555 16.589\n", "0.3234 0.0 1.0 27.5 0.0 -1.009 17.139\n", "0.4587 0.0 1.0 27.5 0.0 6.117 17.948\n", "0.5941 0.0 1.0 27.5 0.0 12.706 18.984\n", "0.7294 0.0 1.0 27.5 0.0 18.715 20.214\n", "0.8648 0.0 1.0 27.5 0.0 24.155 21.607\n", "1.0001 0.0 1.0 27.5 0.0 29.07 23.134\n", "======= === === ===== === ======= ======\n", "\n" ] } ], "source": [ "start, finish, np = -1.03, 1.0001, 16\n", "e4cv.mode = \"constant_omega\"\n", "print(f\"Scan h from {start} to {finish} with {np} points. {e4cv.mode=!r}\")\n", "table = Table()\n", "for h1 in numpy.linspace(start, finish, num=np):\n", " e4cv.forward(h1, 0, 1)\n", " reals = e4cv.solutions[0]\n", " results = e4cv.pseudos\n", " results.update(reals)\n", " table.add(results)\n", "print(table)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## `Diffractometer` adapter library" ] }, { "cell_type": "code", "execution_count": 8, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\u001b[0;34m\"\"\"\u001b[0m\n", "\u001b[0;34mExercise Hkl's (libhkl) Python API.\u001b[0m\n", "\u001b[0;34m\"\"\"\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;32mimport\u001b[0m \u001b[0mnumpy\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;32mimport\u001b[0m \u001b[0mpyRestTable\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;32mfrom\u001b[0m \u001b[0mgi\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrepository\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mGLib\u001b[0m \u001b[0;31m# noqa: F401\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;32mimport\u001b[0m \u001b[0mgi\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0mgi\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrequire_version\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"Hkl\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m\"5.0\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;32mfrom\u001b[0m \u001b[0mgi\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrepository\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mHkl\u001b[0m \u001b[0;31m# noqa: E402\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0mDEFAULT_DIGITS\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;36m9\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0mUNITS\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mHkl\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mUnitEnum\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mUSER\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\n", "\u001b[0;34m\u001b[0m\u001b[0;32mclass\u001b[0m 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