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gmvae_update

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 This is based off Dr. Ghorbani's GMVAE code available on [[https://github.com/ghorbanimahdi73/GMVAE-MD|Github]]. This has been updated to work with newer versions of python and Zaratan's architecture. Use on other HPC will likely need tweaking from the instructions below. This is based off Dr. Ghorbani's GMVAE code available on [[https://github.com/ghorbanimahdi73/GMVAE-MD|Github]]. This has been updated to work with newer versions of python and Zaratan's architecture. Use on other HPC will likely need tweaking from the instructions below.
  
-Tar file for all code: {{ :gmcave_tf1_update_copy.tgz |}}+Tar file for all code:  {{ :gmvae_tf1_v2.tgz |}}
  
-The detailed instruction was added by Dr. Min-Kang Hsieh.+The detailed instructions were added by Dr. Min-Kang Hsieh.
  
 This instruction includes a complete workflow for unsupervised clustering of protein conformations using pairwise Cα (alpha-carbon) distance matrices (or BB atoms in CG modeling) as the input representation for a Gaussian Mixture Variational Autoencoder (GMVAE). The workflow covers dataset preparation, model hyperparameter optimization, systematic grid search over the number of Gaussian mixture components (K) and latent-space dimensions (z), and latent-space evaluation to identify the optimal (K, z) configuration for conformational clustering. This instruction includes a complete workflow for unsupervised clustering of protein conformations using pairwise Cα (alpha-carbon) distance matrices (or BB atoms in CG modeling) as the input representation for a Gaussian Mixture Variational Autoencoder (GMVAE). The workflow covers dataset preparation, model hyperparameter optimization, systematic grid search over the number of Gaussian mixture components (K) and latent-space dimensions (z), and latent-space evaluation to identify the optimal (K, z) configuration for conformational clustering.
- 
  
 In addition to GMVAE training and evaluation, the package provides utilities for generating cluster-wise contact maps, representative conformations, and summary statistics for structural analysis and visualization. In addition to GMVAE training and evaluation, the package provides utilities for generating cluster-wise contact maps, representative conformations, and summary statistics for structural analysis and visualization.
- 
-**Recommended Computing Workflow and Resources** 
  
 The workflow can be executed on either GPU or CPU systems. The following hardware configurations are recommended: The workflow can be executed on either GPU or CPU systems. The following hardware configurations are recommended:
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 </code> </code>
  
-**Usage note: copy the scripts folder as your project name to begin.**  +**Usage note: copy the scripts folder as your project name to begin.** 
 +  
 +Note: If the servers where no graphical user interface (GUI) or display server is available,  add matplotlib.use("Agg") before importing pyplot to force Matplotlib to use a non-GUI backend, allowing you to generate and save plots without opening a visual window.  
 + 
 +<code> 
 +import matplotlib 
 +matplotlib.use("Agg")  
 +import matplotlib.pyplot as plt 
 +</code> 
 + 
 + 
  
 **Input data preparation** **Input data preparation**
Line 154: Line 161:
 --num-layers 3 --num-layers 3
  
-The gmvae_pipeline_v2.py script provides a unified interface for GMVAE training, hyperparameter grid search, and evaluation of GMVAE for data clustering.+The gmvae_pipeline_v2.py script provides a unified interface for GMVAE training, hyperparameter grid search, and evaluation of GMVAE for data clustering. The prepared scripts have been included.
  
 The program supports three operating modes: The program supports three operating modes:
-  * **train** – Train a single GMVAE model.  +  * **train** – Train a single GMVAE model. (run_train.csh) 
-  * **grid** – Perform a grid search over multiple values of K and z.  +  * **grid** – Perform a grid search over multiple values of K and z. (run_grid.csh or run_grid_manually.scr) 
-  * **eval** – Evaluate a trained model and generate clustering results.+  * **eval** – Evaluate a trained model and generate clustering results. (run_eval.csh)
  
 **Training Mode (train)** **Training Mode (train)**
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 Once a suitable set of training hyperparameters has been determined (excluding K and z), perform a systematic grid search to identify the optimal latent-space dimension and number of clusters. Once a suitable set of training hyperparameters has been determined (excluding K and z), perform a systematic grid search to identify the optimal latent-space dimension and number of clusters.
-<code>+
 **Example** **Example**
 +<code>
 python gmvae_pipeline_v2.py --mode grid \ python gmvae_pipeline_v2.py --mode grid \
   --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \   --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \
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   * **Z_tot.npy**: Learned latent-space representation for each conformation.   * **Z_tot.npy**: Learned latent-space representation for each conformation.
  
 +**Evaluation Summary**
 +After running the evaluation step (--mode eval), additional summary files are generated in ./<model-dir>/summary/
 +including:
  
-//File Dependencies// +  * **latent_mean_corr_matrix.csv** Correlation matrix of the latent variables. 
-data_collection.py+  * **latent_mean_corr_matrix.png** Heatmap visualization of the latent-variable correlation matrix. 
 +  * **latent_mean_pca_explained.png** Principal component explained variance of the latent space.
  
-Required python (main) packages +**GMVAE Operation details**
-channels:  +
-  * conda-forge +
-  * defaults +
-dependencies: +
-  * python=3.9 +
-  * numpy +
-  * mdtraj +
-  * pyemma+
  
-or using provided pyemma.yml to build conda environment.+Detailed instructions for using this gmvae script are provided below.  
  
-=== Truncating Trajectories ===+<code> 
 +usage: gmvae_pipeline_v2.py [-h] --mode {train,grid,eval} --pdb PDB 
 +                            --dataset-npy DATASET_NPY --rmsd-npy RMSD_NPY 
 +                            [--mode_chain {single_chain,dimer}] 
 +                            [--indices1 INDICES1 INDICES1] 
 +                            [--indices2 INDICES2 INDICES2] 
 +                            [--batch-size BATCH_SIZE] [--lr LR] 
 +                            [--epochs EPOCHS] [--num-layers NUM_LAYERS] 
 +                            [--z-dim Z_DIM] [--temp TEMP] [--K K] 
 +                            [--restore RESTORE] [--dense-n DENSE_N] 
 +                            [--filters FILTERS [FILTERS ...]] 
 +                            [--kernel-sizes KERNEL_SIZES [KERNEL_SIZES ...]] 
 +                            [--pool-sizes POOL_SIZES [POOL_SIZES ...]] 
 +                            [--valid-ratio VALID_RATIO] [--dropout DROPOUT] 
 +                            [--r-nent R_NENT] [--r-label R_LABEL] 
 +                            [--output-dir OUTPUT_DIR] 
 +                            [--grid-ks [GRID_KS [GRID_KS ...]]] 
 +                            [--grid-zs [GRID_ZS [GRID_ZS ...]]] 
 +                            [--evaluate-after-train] [--num-cpus NUM_CPUS] 
 +                            [--model-dir MODEL_DIR]
  
-For large systems, it is recommended to trim the trajectory to include only the heavy atoms of interest (e.g., CA).+GMVAE training & grid testing pipeline
  
-Data file archive: save pdb in ca_dcd/ (e.g. ca_dcd/ca_dyn0.pdb)+optional arguments: 
 +  -h, --help            show this help message and exit 
 +  --mode {train,grid,eval} 
 +                        Mode to run: train | grid | eval 
 +  --pdb PDB             Path to pdb file 
 +  --dataset-npy DATASET_NPY 
 +                        Path to dataset .npy file 
 +  --rmsd-npy RMSD_NPY   Path to RMSD .npy file 
 +  --mode_chain {single_chain,dimer} 
 +                        Single chain or dimer analysis (affects indices_range2 
 +                        selection) 
 +  --indices1 INDICES1 INDICES1 
 +                        Range for chain 1 indices, e.g., 0 99. 
 +  --indices2 INDICES2 INDICES2 
 +                        Range for chain 2 indices, e.g., 100 220. 
 +  --batch-size BATCH_SIZE 
 +  --lr LR 
 +  --epochs EPOCHS 
 +  --num-layers NUM_LAYERS 
 +  --z-dim Z_DIM 
 +  --temp TEMP 
 +  --K K 
 +  --restore RESTORE 
 +  --dense-n DENSE_N 
 +  --filters FILTERS [FILTERS ...] 
 +  --kernel-sizes KERNEL_SIZES [KERNEL_SIZES ...] 
 +  --pool-sizes POOL_SIZES [POOL_SIZES ...] 
 +  --valid-ratio VALID_RATIO 
 +  --dropout DROPOUT 
 +  --r-nent R_NENT 
 +  --r-label R_LABEL 
 +  --output-dir OUTPUT_DIR 
 +                        Base output directory 
 +  --grid-ks [GRID_KS [GRID_KS ...]] 
 +                        List of K values for grid 
 +  --grid-zs [GRID_ZS [GRID_ZS ...]] 
 +                        List of z-dim values for grid 
 +  --evaluate-after-train 
 +                        Run evaluation after each training run (CPU) 
 +  --num-cpus NUM_CPUS   Number of CPU cores to pass to evaluation 
 +  --model-dir MODEL_DIR 
 +                        Model output dir to evaluate (used in eval mode) 
 +  
 +</code> 
 +**1. Hyperparameter Optimization (excluding K and z)**
  
-Example: +Optimize the network architecture and training parameters before performing the grid search.
-<code> +
-python data_collection.py --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb --traj_dirs "/home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/" "/home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r2_cg2aa/openmm/ca_dcd/" --traj_prefix ca_dyn  --start 501 --end 550 –-dimer –-skip 4 –-output_prefix orf7a_bst2_short </code>+
  
-=== Starting Data Collection Pipeline ===+**Recommended Network Architecture**
  
-Length of indices1: 100 +As a general guideline:
-Length of indices2: 121 +
-Feature dimension: 12100 +
-100%|████████████████████| 100/100 [00:14<00:00,  6.82it/s] +
-100%|████████████████████| 100/100 [00:01<00:00, 97.15it/s] +
-Final all_data length: 10000 +
-Computed RMSD for 10000 frames. +
-Saved outputs: orf7a_bst2_short_data.npy and orf7a_bst2_short_rmsd.npy+
  
-=== Pipeline Completed ===+  * 2 convolutional layers are recommended for small single-chain proteins (e.g., Trp-cage, BBA, and proteins with fewer than approximately 50 residues).  
 +  * 3 convolutional layers are recommended for larger proteins or protein dimers. 
  
-Using tf1.15.4.yml to build conda environment (pyemma excluded). +**1.1. Published Hyperparameter Sets** 
-GMVAE clustering via Zaratan v100 GPU+<code> 
 +Systems       # of     # of   Latent   # of     Batch           Kernel   Learning   # of        Pooling 
 +             layers   neurons  dim.  clusters size Temp. size rate   filters sizes     Ref 
 +Trp-cage 2 64 5 8 5000 0.1 [3,3]   0.001   [64,64] [1,1]    J. Chem. Phys. (2021) 155, 194108  doi: 10.1063/5.0069708 
 +BBA         2 64 6 9 5000 0.1 [3,3]   0.001   [64,64] [2,2]    J. Chem. Phys. (2021) 155, 194108  doi: 10.1063/5.0069708 
 +villin         3 64 5 6 2500 0.05 [3,3,3]   0.001   [64,64,32] [2,2,1]    J. Chem. Phys. (2021) 155, 194108  doi: 10.1063/5.0069708 
 +BST-2/ORF7a 3 64 5 9 2500 0.05 [3,3,3]   0.001   [64,64,32] [2,2,1]    BBA Biomembranes (2023) 1865(6), 184174. doi: 10.1016/j.bbamem.2023.184174 
 +BST-2/ORF7a 3 64 5 13 2500 0.05 [3,3,3]   0.001   [64,64,32] [2,2,1]    BBA Biomembranes (2023) 1865(6), 184174. doi: 10.1016/j.bbamem.2023.184174  
 +ORF7b dimer 3 64 6 10 2500 0.05 [3,3,3]   0.001   [64,64,32] [2,2,1]    J. Phys. Chem. B (2024) 128(1), 150-162. doi: 10.1021/acs.jpcb.3c07105 
 +ORF7b dimer 3 64 6 8 2500 0.05 [3,3,3]   0.001   [64,64,32] [2,2,1]    J. Phys. Chem. B (2024) 128(1), 150-162. doi: 10.1021/acs.jpcb.3c07105 
 +BST-2/ORF7a 3 64 4 11 1000 0.05 [3,3,3]   0.001   [64,64,32] [2,2,1]    J. Phys. Chem. B (2026) 130(5), 1553–1567. doi: 10.1021/acs.jpcb.5c07529 
 + 
 +</code> 
 +**1.2. Batch Size Recommendations** 
 + 
 +GPU memory limits the maximum batch size during training. For single-channel, three-layer GMVAE models trained on an NVIDIA V100 GPU (32 GB), the recommended batch sizes are summarized below.:
  
-Example of run.sh 
 <code> <code>
-#!/bin/bash +chain A chain A    matrix    batch size 
-#SBATCH --job-name=k6_z8_r1 +25 25   [25x25] 5000 
-#SBATCH -n 8 +50 50   [50x50] 2500 
-#SBATCH --partition=GPU +100 100 [100x100] 1000 
-#SBATCH --gpus=v100:1 +150 150 [150x150] 200
-#SBATCH --time=01:30:00+
  
-source ~/.bashrc +</code> 
-conda init --all + 
-conda activate /home/mhsieh/scratch/tf1.15.4/ +**1.3. Dataset Size Considerations**
-pip list | grep tensorflow +
-echo "python gmvae_pipeline.py --mode train \ +
-  --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \ +
-  --dataset-npy orf7a_bst2_short_data.npy \ +
-  --rmsd-npy orf7a_bst2_short_rmsd.npy \ +
-  --mode_chain dimer \ +
-  --indices1 0 99 \ +
-  --indices2 100 220 \ +
-  --K 6 --z-dim 8 \ +
-  --epochs 100 --batch-size 500 \ +
-  --output-dir outputs"+
  
-python gmvae_pipeline.py --mode train \ +The current implementation processes only complete batches during training and evaluation. If the total number of samples is not divisible by the batch size, the remaining samples in the final incomplete batch are ignored. 
-  --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \ + 
-  --dataset-npy orf7a_bst2_short_data.npy \ +To maximize data utilization, select a batch size that minimizes the number of discarded samples. 
-  --rmsd-npy orf7a_bst2_short_rmsd.npy \ +<code> 
-  --mode_chain dimer \ +# of     start   end        data batch # of data  
-  --indices1 0 99 \ +input data  frame   frame    included    size   batch   leftovers 
-  --indices2 100 220 \ +15000      0     14999      15000 1000 15  0 
-  --K 6 --z-dim 8 \ +5739      0     5699       5700 100  57 39 
-  --epochs 100 --batch-size 500 \ +5739      0     5631       5632 128  44 107 
-  --output-dir outputs+5739      0     5695       5696 64 89  43
 </code> </code>
  
-If process evaluation right after clustering, the add   --evaluate_after_train option.+**My suggestion is to adjust the number of input data points to an appropriate batch size to ensure 0 leftover.** 
 + 
 +**Note: The cluster label (in neither y tot.npy nor z tot.npy) would not be assigned to the leftovers. If the entire dataset is not used, please specify --start and --end in eval mode. ** 
 + 
 +**1.4. Recommended Optimization Strategy** 
 + 
 +Optimize the hyperparameters in the following order: 
 +  - Batch size  
 +  - Number of convolutional layers  
 +  - Remaining network hyperparameters  
 +  - Number of clusters (K)  
 +Based on our experience, z ≥ 4 generally provides sufficient latent-space capacity, with z = 6 serving as a good starting point for many protein systems. An initial K value between 6 and 13 is recommended, consistent with previously published GMVAE studies. 
 + 
 +After selecting an initial configuration, perform several single-model training runs to refine the hyperparameters before proceeding to the grid search. 
 + 
 +**2. Grid Search** 
 +After optimizing the training hyperparameters (excluding K and z), perform a systematic grid search over candidate values of K and z. Compare the resulting models using reconstruction loss, clustering confidence, latent-space independence, and structural interpretability to identify the optimal (K, z) configuration. 
 + 
 +**3. Evaluate the Latent Space and Select an Optimal (K, z)** 
 +After completing the grid search, evaluate each model using multiple complementary metrics. The goal is to identify the lowest-complexity model that accurately represents the conformational landscape while producing confident, interpretable, and non-redundant clusters. 
 +Optimal Model Selection Criteria 
 + 
 +**3.1 An optimal GMVAE model should satisfy the following criteria:** 
 +  * Low reconstruction loss: Accurately reconstructs the input distance matrices while preserving conformational variability.  
 +  * Low cluster assignment entropy: Produces confident, well-separated Gaussian mixture assignments.  
 +  * Low latent multicollinearity (VIF): Latent variables are approximately independent and encode complementary structural information.  
 +  * Meaningful PCA contributions: Each latent dimension contributes measurable variance, with minimal redundancy.  
 +  * Balanced cluster populations: Avoids excessive empty or very small clusters while capturing dominant conformational states.  
 +  * Structural interpretability: Clusters correspond to physically meaningful and biologically relevant conformations.  
 +**3.2 Practical Recommendations** 
 +  * Choose the smallest latent dimension (z) after reconstruction loss and cluster entropy have converged.  
 +  * Select the number of clusters (K) that balances structural diversity with sufficient samples per cluster.  
 +  * Verify that latent variables have low VIF and weak inter-latent correlations.  
 +  * Use PCA to confirm that each latent dimension contributes unique information.  
 +  * Inspect representative structures from each cluster to ensure biological interpretability.  
 +  * Prefer the smallest (K, z) configuration that meets all evaluation criteria, balancing reconstruction quality, clustering confidence, latent-space independence, cluster population, and structural interpretability. [the smallest (K, z) configuration] 
 + 
 +**Cluster Visualization and Structural Interpretation** 
 + 
 +After selecting an optimal (K, z) configuration, representative conformations from each cluster can be extracted for structural analysis and visualization. The contact_heatmap_top_structures.py script generates cluster-wise contact maps and identifies representative structures based on their cluster assignment probabilities.
 <code> <code>
-python gmvae_pipeline.py --mode train \ +usage: contact_heatmap_top_structures.py [-h] --mode {dataset,trajectory} 
-  --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \ +                                         --mode_chain {single_chain,dimer} 
-  --dataset-npy orf7a_bst2_short_data.npy \ +                                         [--A_dataset A_DATASET] 
-  --rmsd-npy orf7a_bst2_short_rmsd.npy \ +                                         [--B_dataset B_DATASET] 
-  --mode_chain dimer \ +                                         [--AB_dataset AB_DATASET] 
-  --indices1 0 99 \ +                                         [--A_size A_SIZE] [--B_size B_SIZE] 
-  --indices2 100 220 \ +                                         [--pdb PDB] 
-  --K 6 --z-dim 4 \ +                                         [--traj_files TRAJ_FILES [TRAJ_FILES ...]] 
-  --epochs 10 --batch-size 500 \ +                                         [--traj_dirs TRAJ_DIRS [TRAJ_DIRS ...]] 
-  --output-dir outputs \ +                                         [--traj_prefix TRAJ_PREFIX] 
-  --evaluate_after_train+                                         [--traj_ext {dcd,trr,xtc}] 
 +                                         [--start START] [--end END] 
 +                                         [--skip SKIP] 
 +                                         [--skip_first_frame SKIP_FIRST_FRAME] 
 +                                         [--skip_after_frame SKIP_AFTER_FRAME] 
 +                                         [--selected_atom SELECTED_ATOM] 
 +                                         [--A_indices A_INDICES A_INDICES] 
 +                                         [--B_indices B_INDICES B_INDICES] 
 +                                         --cluster_folder CLUSTER_FOLDER 
 +                                         [--threshold THRESHOLD] 
 +                                         [--cutoff CUTOFF] 
 +                                         [--output_dir OUTPUT_DIR] 
 +                                         [--save_generated_dataset] 
 +                                         [--generate_top_structures] 
 +                                         [--top_n TOP_N] 
 +                                         [--mean_iterations MEAN_ITERATIONS] 
 +                                         [--representative_output_dir REPRESENTATIVE_OUTPUT_DIR] 
 </code> </code>
  
-If run evaluation separately, using the following script.+The script performs the following tasks: 
 +  * Reads one or more molecular dynamics trajectories; it has to follow exactly the data_collection setting.  
 +  * Loads GMVAE clustering results (y_tot.npy) from the specified cluster_folder.  
 +  * Assigns each trajectory frame to its corresponding GMVAE cluster.  
 +  * Generates residue-residue contact probability heatmaps for each cluster.  
 +  * Identifies the top representative conformations (highest cluster assignment probability) from each cluster.  
 +  * Writes representative structures to individual trajectory files for downstream visualization and analysis. 
 + 
 +**Example script** 
 <code> <code>
 #!/bin/bash #!/bin/bash
-#SBATCH --job-name=k11_z4_r1 +#Conda
-#SBATCH -N 1 +
-#SBATCH -n 64 +
-#SBATCH --partition=standard +
-#SBATCH --time=01:30:00 +
- +
 source ~/.bashrc source ~/.bashrc
 conda init --all conda init --all
-conda activate /home/mhsieh/scratch/tf1.15.4/+#conda activate /scratch/zt1/project/energybio/user/dvan1/plexinA1/gmcave_tf1_update_copy/gmcave 
 +conda activate /your/pyemma_env/ 
 +#Directories 
 +dir_pdb="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb"
  
-pip list | grep tensorflow+dir1="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/" 
 +dir2="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c2_r2_cg2aa/openmm/ca_dcd/" 
 +dir3="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c2_r3_cg2aa/openmm/ca_dcd/" 
 +dir4="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c4_r1_cg2aa/openmm/ca_dcd/" 
 +dir5="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c4_r2_cg2aa/openmm/ca_dcd/" 
 +dir6="/scratch/zt1/project/energybio/user/mhsieh/bst2/orf7a-cov-2_bst2_short/aa/c4_r3_cg2aa/openmm/ca_dcd/" 
 +out_prefix="orf7a_bst2_short"
  
-echo "python gmvae_pipeline.py --mode eval \ +#Files 
-  --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \ +file_traj1="ca_dyn301.dcd" 
-  --dataset-npy orf7a_bst2_short_data.npy \ +file_traj2="ca_dyn302.dcd" 
-  --rmsd-npy orf7a_bst2_short_rmsd.npy \ +file_traj3="ca_dyn303.dcd" 
-  --mode_chain dimer \ +file_traj4="ca_dyn304.dcd" 
-  --indices1 0 99 \ +file_traj5="ca_dyn305.dcd"
-  --indices2 100 220 \ +
-  --K 6 --z-dim 8 \ +
-  --batch-size 1 \ +
-  --output-dir outputs \ +
-  --model-dir ./outputs/K6_z8 \ +
-  --num-cpus 64"+
  
-python gmvae_pipeline.py --mode eval \ +#Commands 
-  --pdb /home/mhsieh/scratch/bst2/orf7a-cov-2_bst2_short/aa/c2_r1_cg2aa/openmm/ca_dcd/ca.pdb \ +python3 ../src/utils/data_collection_v4.py \ 
-  --dataset-npy orf7a_bst2_short_data.npy \ +--pdb ${dir_pdb} \ 
-  --rmsd-npy orf7a_bst2_short_rmsd.npy \ +--dimer --selected_atom CA --indices1 0 99 --indices2 100 220 --output_prefix ${out_prefix} \ 
-  --mode_chain dimer \ +--traj_files ${dir1}${file_traj1} ${dir1}${file_traj2} ${dir1}${file_traj3} ${dir1}${file_traj4} ${dir1}${file_traj5} \ 
-  --indices1 0 99 \ +             ${dir2}${file_traj1} ${dir2}${file_traj2} ${dir2}${file_traj3} ${dir2}${file_traj4} ${dir2}${file_traj5} \ 
-  --indices2 100 220 \ +             ${dir3}${file_traj1} ${dir3}${file_traj2} ${dir3}${file_traj3} ${dir3}${file_traj4} ${dir3}${file_traj5} \ 
-  --K 6 --z-dim 8 \ +             ${dir4}${file_traj1} ${dir4}${file_traj2} ${dir4}${file_traj3} ${dir4}${file_traj4} ${dir4}${file_traj5} \ 
-  --batch-size 1 \ +             ${dir5}${file_traj1} ${dir5}${file_traj2} ${dir5}${file_traj3} ${dir5}${file_traj4} ${dir5}${file_traj5} \ 
-  --output-dir outputs \ +             ${dir6}${file_traj1} ${dir6}${file_traj2} ${dir6}${file_traj3} ${dir6}${file_traj4} ${dir6}${file_traj5} 
-  --model-dir ./outputs/K6_z8 \ +
-  --num-cpus 64+
 </code> </code>
- 
  
gmvae_update.1785661960.txt.gz · Last modified: 2026/08/02 05:12 by edit