reverting RoseTTAFold2 to default params

RoseTTAFold2.ipynb

@@ -52,7 +52,7 @@
       "source": [
         "%%time\n",
         "#@title setup **RoseTTAFold2** (~1m)\n",
-        "params = \"RF2_jan24\" # @param [\"RF2_apr23\",\"RF2_jan24\"]\n",
+        "params = \"RF2_apr23\" # @param [\"RF2_apr23\",\"RF2_jan24\"]\n",
         "\n",
         "import os, time, sys\n",
         "os.environ[\"PYTORCH_CUDA_ALLOC_CONF\"] = \"max_split_size_mb:512\"\n",
@@ -92,7 +92,12 @@
         "  while os.path.isfile(f\"{params}.tgz.aria2\"):\n",
         "    time.sleep(5)\n",
         "\n",
-        "if not os.path.isfile(f\"{params}.pt\"):\n",
+        "if params == \"RF2_jan24\":\n",
+        "  model_params = f\"{params}.pt\"\n",
+        "if params == \"RF2_apr23\":\n",
+        "  model_params = f\"weights/{params}.pt\"\n",
+        "\n",
+        "if not os.path.isfile(model_params):\n",
         "  os.system(f\"tar -zxvf {params}.tgz\")\n",
         "\n",
         "if not \"IMPORTED\" in dir():\n",
@@ -120,15 +125,16 @@
         "\n",
         "  IMPORTED = True\n",
         "\n",
-        "if not \"pred\" in dir():\n",
+        "if not \"pred\" in dir() or model_params_sele != model_params:\n",
         "  from predict import Predictor\n",
         "  print(\"compile RoseTTAFold2\")\n",
-        "  model_params = f\"{params}.pt\"\n",
+        "\n",
         "  if (torch.cuda.is_available()):\n",
         "    pred = Predictor(model_params, torch.device(\"cuda:0\"))\n",
         "  else:\n",
         "    print (\"WARNING: using CPU\")\n",
         "    pred = Predictor(model_params, torch.device(\"cpu\"))\n",
+        "  model_params_sele = model_params\n",
         "\n",
         "def get_unique_sequences(seq_list):\n",
         "    unique_seqs = list(OrderedDict.fromkeys(seq_list))\n",
@@ -253,7 +259,7 @@
         "use_dropout = False #@param {type:\"boolean\"}\n",
         "max_msa = 256 #@param [16, 32, 64, 128, 256, 512] {type:\"raw\"}\n",
         "random_seed = 0 #@param {type:\"integer\"}\n",
-        "num_models = 1 #@param [\"1\", \"2\", \"4\", \"8\", \"16\", \"32\"] {type:\"raw\"}\n",
+        "num_models = 1 #@param [\"1\", \"5\", \"10\", \"15\", \"20\", \"25\"] {type:\"raw\"}\n",
         "\n",
         "# process\n",
         "max_extra_msa = max_msa * 8\n",
@@ -341,7 +347,7 @@
       ],
       "metadata": {
         "cellView": "form",
-        "id": "_oJTZGgdeKkO"
+        "id": "Eh48KV70rQ03"
       },
       "execution_count": null,
       "outputs": []
@@ -391,7 +397,7 @@
       ],
       "metadata": {
         "cellView": "form",
-        "id": "53wdd2WX70o_"
+        "id": "3m0H-yCIrpc4"
       },
       "execution_count": null,
       "outputs": []
@@ -409,6 +415,7 @@
         "settings_path = f\"{jobname}/settings.txt\"\n",
         "with open(settings_path, \"w\") as text_file:\n",
         "  text_file.write(f\"method=RoseTTAFold2\\n\")\n",
+        "  text_file.write(f\"params={params}\\n\")\n",
         "  text_file.write(f\"sequence={sequence}\\n\")\n",
         "  text_file.write(f\"sym={sym}\\n\")\n",
         "  text_file.write(f\"order={order}\\n\")\n",