updating data.py for simplicity and z-mass and running 3particle update

.gitignore

@@ -2,3 +2,5 @@
 *.DS_Store
 **/.ipynb_checkpoints
 *.out
+batch**.sh
+*.o

config/1particle.yml

@@ -1,10 +1,12 @@
-data_path: "/glade/p/cisl/aiml/ai4ess_hackathon/holodec/"
-out_path: "/glade/p/cisl/aiml/ggantos/holodec/conv2d_1particle/"
+path_data: "/glade/p/cisl/aiml/ai4ess_hackathon/holodec/"
+path_save: "/glade/p/cisl/aiml/ggantos/holodec/xyz3/base1/"
 model_name: "cnn"
 num_particles: 1
 random_seed: 328942
 output_cols: ["x", "y", "z", "d"]
-input_scaler: "MinMaxScaler"
+scaler_out: "MinMaxScaler"
+num_z_bins: False
+subset: False
 metric: "mae"
 conv2d_network:
   filters: [8, 16, 32]
@@ -16,7 +18,6 @@ conv2d_network:
   lr: 0.001
   optimizer: "adam"
   loss: "mae"
-  batch_size: 32
+  batch_size: 256
   epochs: 20
   verbose: 1
-

config/3particle.yml

@@ -0,0 +1,24 @@
+path_data: "/glade/p/cisl/aiml/ai4ess_hackathon/holodec/"
+path_save: "/glade/p/cisl/aiml/ggantos/holodec/z3_flatten/base/"
+model_name: "cnn"
+num_particles: 3
+random_seed: 328942
+output_cols: ["z","hid"]
+scaler_out: "MinMaxScaler"
+num_z_bins: False
+flatten_coord: True
+subset: False
+metric: "mae"
+conv2d_network:
+  filters: [8, 16, 32]
+  kernel_sizes: [5, 5, 5]
+  conv2d_activation: "relu"
+  pool_sizes: [4, 4, 4]
+  dense_sizes: [64, 32]
+  dense_activation: "relu"
+  lr: 0.001
+  optimizer: "adam"
+  loss: "mae"
+  batch_size: 256
+  epochs: 20
+  verbose: 1

get_data.sh

@@ -1,2 +1,2 @@
 #!/bin/bash
-wget ftp://ftp.ucar.edu/pub/mmm/bansemer/holodec/synthetic_holograms_v01.nc
+wget ftp://ftp.ucar.edu/pub/mmm/bansemer/holodec/project_datasets/synthetic_holograms_v01.nc

library/data.py

@@ -2,7 +2,7 @@
 import xarray as xr
 import numpy as np
 import pandas as pd
-
+from datetime import datetime
 
 
 num_particles_dict = {
@@ -15,51 +15,216 @@
     'test'   : 'test',
     'valid': 'validation'}
 
-def dataset_name(num_particles, split):
-    """Return the dataset filename given user inputs"""
+def dataset_name(num_particles, split, file_extension='nc'):
+    """
+    Return the dataset filename given user inputs
+
+    Args: 
+        num_particles: (int or str) Number of particles per hologram
+        split: (str) Dataset split of either 'train', 'valid', or 'test'
+        file_extension: (str) Dataset file extension
+
+    Returns:
+        ds_name: (str) Dataset name
+    """
 
     valid = [1,3,'multi']
     if num_particles not in valid:
         raise ValueError("results: num_particles must be one of %r." % valid)
     num_particles = num_particles_dict[num_particles]
-    
+
     valid = ['train','test','valid']
     if split not in valid:
         raise ValueError("results: split must be one of %r." % valid)
     split = split_dict[split]
+    ds_name = f'synthetic_holograms_{num_particles}_{split}.{file_extension}'
 
-    return f'synthetic_holograms_{num_particles}_{split}.nc'
+    return ds_name
 
-def open_dataset(data_path, num_particles, split):
-    """Return xarray dataset given user inputs"""
-    data_path = os.path.join(data_path, dataset_name(num_particles, split))
-    ds = xr.open_dataset(data_path)
+def open_dataset(path_data, num_particles, split):
+    """
+    Opens a HOLODEC file
+
+    Args: 
+        path_data: (str) Path to dataset directory
+        num_particles: (int or str) Number of particles per hologram
+        split: (str) Dataset split of either 'train', 'valid', or 'test'
+
+    Returns:
+        ds: (xarray Dataset) Opened dataset
+    """
+    path_data = os.path.join(path_data, dataset_name(num_particles, split))
+    ds = xr.open_dataset(path_data)
     return ds
 
-def scale_images(images):
-    """Return images with pixel values between 0 and 1"""
-    return images.astype(np.float16)/255.
+def load_raw_datasets(path_data, num_particles, split, subset, output_cols):
+    """
+    Given a path to training or validation datset, the number of particles per
+    hologram, and output columns, returns raw inputs and outputs. Can specify
+    a subset of the full dataset.
+
+    Args: 
+        path_data: (str) Path to dataset directory
+        num_particles: (int or str) Number of particles per hologram 
+        split: (str) Dataset split of either 'train', 'valid', or 'test'
+        subset: (float) Fraction of data to be loaded
+        output_cols: (list of strings) List of feature columns
+
+    Returns:
+        inputs: (np array) Input image data
+        outputs: (df) Output data specified by output_cols 
+    """
+
+    ds = open_dataset(path_data, num_particles, split)
+    if subset:
+        in_ix = int(subset * ds['image'].shape[0])
+        out_ix = int(in_ix * (ds['hid'].shape[0]/ds['image'].shape[0]))
+        inputs = ds['image'][:in_ix].values
+        outputs = ds[output_cols].sel(particle=slice(0,out_ix)).to_dataframe()
+    else:
+        inputs = ds["image"].values
+        outputs = ds[output_cols].to_dataframe()
+    ds.close()
+    return inputs, outputs
+
+def scale_images(images, scaler_in=None):
+    """
+    Takes in array of images and scales pixel values between 0 and 1
+
+    Args: 
+        images: (np array) Input image data
+        scaler_in: (dict) Image scaler 'max' and 'min' values
+
+    Returns:
+        images_scaled: (np array) Input image data scaled between 0 and 1
+        scaler_in: (dict) Image scaler 'max' and 'min' values
+    """
+
+    if scaler_in is None:
+        scaler_in = {}
+        scaler_in["min"] = images.min()
+        scaler_in["max"] = images.max()
+    images_scaled = (images.astype(np.float32) - scaler_in["min"])
+    images_scaled /= (scaler_in["max"] - scaler_in["min"])
+
+    return images_scaled, scaler_in
 
-def load_scaled_datasets(data_path, num_particles, output_cols, input_scaler):
-    """Given the dataset particle numbers, returns scaled training and validation xarrays."""
+def calc_z_relative_mass(outputs, num_z_bins=20, z_bins=None):
+    """
+    Calculate z-relative mass from particle data.
 
-    print("Loading training and validation data")
-    xr_train = open_dataset(data_path, num_particles, 'train')
-    xr_valid = open_dataset(data_path, num_particles, 'valid')
+    Args: 
+        outputs: (df) Output data specified by output_col 
+        num_z_bins: (int) Number of bins for z-axis linspace
+        z_bins: (np array) Bin linspace along the z-axis
 
-    print("Scaling output data")
-    train_outputs = xr_train[output_cols].to_dataframe()
-    valid_outputs = xr_valid[output_cols].to_dataframe()
+    Returns:
+        z_mass: (np array) Particle mass distribution by hologram along z-axis
+        z_bins: (np array) Bin linspace along the z-axis
+    """
 
-    scaled_train_outputs = pd.DataFrame(input_scaler.fit_transform(train_outputs),
-                                        index=train_outputs.index, columns=train_outputs.columns)
+    if z_bins is None:
+        z_bins = np.linspace(outputs["z"].min() - 100,
+                             outputs["z"].max() + 100,
+                             num_z_bins)
+    else:
+        num_z_bins = z_bins.size
+    holograms = len(outputs["hid"].unique())
+    z_mass = np.zeros((holograms, num_z_bins), dtype=np.float32)
+    for i in range(outputs.shape[0]):
+        z_pos = np.searchsorted(z_bins, outputs.loc[i, "z"], side="right") - 1
+        mass = 4 / 3 * np.pi * (outputs.loc[i, "d"]/2)**3
+        z_mass[int(outputs.loc[i, "hid"]) - 1, z_pos] += mass
+    z_mass /= np.expand_dims(z_mass.sum(axis=1), -1)
+    return z_mass, z_bins
+
+def calc_z_bins(train_outputs, valid_outputs, num_z_bins):
+    """
+    Calculate z-axis linspace.
 
-    scaled_valid_outputs = pd.DataFrame(input_scaler.transform(valid_outputs),
-                                        index=valid_outputs.index, columns=valid_outputs.columns)
+    Args: 
+        train_outputs: (np array) Training output data 
+        valid_outputs: (int) Validation output data
+        num_z_bins: (int) Bin linspace along the z-axis
 
-    print("Scaling input data")
-    scaled_train_inputs = scale_images(xr_train["image"])
-    scaled_valid_inputs = scale_images(xr_valid["image"])
+    Returns:
+        z_bins: (np array) Bin linspace along the z-axis
+    """
+    z_min = np.minimum(train_outputs["z"].min(), valid_outputs["z"].min())
+    z_max = np.maximum(train_outputs["z"].max(), valid_outputs["z"].max())
+    z_bins = np.linspace(z_min, z_max, num_z_bins)
+    return z_bins    
+
+def flatten_coordinate(outputs, hids, output_col):
+    outputs = pd.DataFrame({output_col: outputs, 'hid': hids})
+    outputs_flattened = []
+    for h in np.unique(hids):
+        outputs_flattened.append(outputs[outputs.hid == h][output_col].values)
+    outputs = np.array(outputs_flattened, dtype=object)
+    return outputs
 
-    return scaled_train_inputs, scaled_valid_inputs, scaled_train_outputs, scaled_valid_outputs, input_scaler
+def load_scaled_datasets(path_data, num_particles, output_cols,
+                         scaler_out=False, subset=False, num_z_bins=False,
+                         flatten_coord=False):
+    """
+    Given a path to training or validation datset, the number of particles per
+    hologram, and output columns, returns scaled inputs and raw outputs.
+
+    Args: 
+        path_data: (str) Path to dataset directory
+        num_particles: (int or str) Number of particles per hologram
+        output_cols: (list of strings) List of feature columns
+        scaler_out: (sklearn.preprocessing scaler) Output data scaler
+        subset: (float) Fraction of data to be loaded
+        num_z_bins: (int) Number of bins along z-axis
+        flatten_coord: (boolean) If True, flatten single coord by hid
+
+    Returns:
+        train_inputs: (np array) Train input data scaled between 0 and 1
+        train_outputs: (np array) Scaled train output data
+        valid_inputs: (np array) Valid input data scaled between 0 and 1
+        valid_outputs: (np array) Scaled valid output data
+    """
+
+    train_inputs,\
+    train_outputs = load_raw_datasets(path_data, num_particles, 'train',
+                                      subset, output_cols)
+    valid_inputs,\
+    valid_outputs = load_raw_datasets(path_data, num_particles, 'valid',
+                                      subset, output_cols)
+
+    if flatten_coord:
+        train_hids = train_outputs["hid"].values
+        valid_hids = valid_outputs["hid"].values
+        train_outputs = train_outputs.drop(['hid'], axis=1)
+        valid_outputs = valid_outputs.drop(['hid'], axis=1)
+
+    train_inputs, scaler_in = scale_images(train_inputs)
+    valid_inputs, _ = scale_images(valid_inputs, scaler_in)
+    train_inputs = np.expand_dims(train_inputs, -1)
+    valid_inputs = np.expand_dims(valid_inputs, -1)
+
+    if num_z_bins:
+        z_bins = calc_z_bins(train_outputs, valid_outputs, num_z_bins)
+        train_outputs, _ = calc_z_relative_mass(outputs=train_outputs,
+                                                z_bins=z_bins)
+        valid_outputs, _ = calc_z_relative_mass(outputs=valid_outputs,
+                                                z_bins=z_bins)
+    else:
+        train_outputs = scaler_out.fit_transform(train_outputs)
+        valid_outputs = scaler_out.transform(valid_outputs)
 
+    if flatten_coord:
+        output_cols.remove("hid")
+        train_outputs = flatten_coordinate(train_outputs.flatten(),
+                                           train_hids, output_cols[0])
+        valid_outputs = flatten_coordinate(valid_outputs.flatten(),
+                                           valid_hids, output_cols[0]) 
+
+    if train_inputs.shape[0] != train_outputs.shape[0]:
+        factor = int(train_outputs.shape[0]/train_inputs.shape[0])
+        train_inputs = np.repeat(train_inputs, factor, axis=0)
+        factor = int(valid_outputs.shape[0]/valid_inputs.shape[0])
+        valid_inputs = np.repeat(valid_inputs, factor, axis=0)
+
+    return train_inputs, train_outputs, valid_inputs, valid_outputs