split_by_sym_exp.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from cryosparc.tools import CryoSPARC\n",
    "import json\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "with open('/u/rposert/instance-info.json', 'r') as f:\n",
    "    instance_info = json.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Connection succeeded to CryoSPARC command_core at http://localhost:40002\n",
      "Connection succeeded to CryoSPARC command_vis at http://localhost:40003\n",
      "Connection succeeded to CryoSPARC command_rtp at http://localhost:40005\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "cs = CryoSPARC(**instance_info)\n",
    "cs.test_connection()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "sym_exp_project_number = 'P294'\n",
    "sym_exp_job_number = 'J31'\n",
    "sym_exp_workspace_number = 'W2'\n",
    "project = cs.find_project(sym_exp_project_number)\n",
    "sym_exp = project.find_job(sym_exp_job_number)\n",
    "expanded_particles = sym_exp.load_output('particles')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Only check 100 rows for speed. No symmetry group has >500 related positions\n",
    "particles_df = pd.DataFrame(expanded_particles.take(range(500)).rows())\n",
    "num_rotations = max(particles_df['sym_expand/idx'])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "This dataset was expanded using D7 symmetry, so has 14 symmetry-related particle rotations. The greatest index should be 13."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "13\n"
     ]
    }
   ],
   "source": [
    "print(num_rotations)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now for each index, we create an external job with only that symmetry-related rotation."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [],
   "source": [
    "for symmetry_index in range(num_rotations + 1):\n",
    "    sym_subset = expanded_particles.query({\n",
    "        'sym_expand/idx': symmetry_index\n",
    "    })\n",
    "    \n",
    "    cs.save_external_result(\n",
    "        sym_exp_project_number,\n",
    "        sym_exp_workspace_number,\n",
    "        sym_subset,\n",
    "        type = 'particle',\n",
    "        slots = ['blob'],\n",
    "        passthrough = (sym_exp_job_number, 'particles'),\n",
    "        title = f\"Symmetry Index {symmetry_index}\"\n",
    "    )"
   ]
  }
 ],
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