TS2CG

https://weria-pezeshkian.github.io/TS2CG_python_documentation/
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TS2CG is a Python tool for coarse-graining triangulated surfaces with capabilities for membrane...
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### Argument Parser Setup for Protein Inclusion Tool

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

This function sets up an argument parser for the protein inclusion tool using Python's `argparse` module. It defines command-line arguments for specifying directories, protein types, placement parameters, and output options. Use this to configure the tool's behavior via the command line.

```python
[docs]
def INU(args: List[str]) -> None:
    """Main entry point for protein inclusion tool"""
    parser = argparse.ArgumentParser(description=__doc__,
                                   formatter_class=argparse.RawDescriptionHelpFormatter)
    parser.add_argument('-p', '--point-dir', type=Path, default="point",
                       help='Path to membrane point directory (default: point/)'
    parser.add_argument('-t', '--type-id', type=int, required=False,
                       help='Specify which protein type to add into the membrane '
    parser.add_argument('-r', '--radius', type=float, required=True,
                       help='Exclusion radius for protein placement (point to point distance)')
    parser.add_argument('-c', '--curvature', type=float,
                       help='Target curvature for placement (optional)')
    parser.add_argument('-n', '--num-proteins', type=int,
                       help='Number of proteins to place (optional)')
    parser.add_argument('-k', '--k-factor', type=float, default=1.0,
                       help='Scaling factor for curvature preference strength (default: 1.0)')
    parser.add_argument('-l', '--leaflet', choices=['both', 'inner', 'outer'],
                       default='both', help='Which membrane leaflet(s) to modify (default: both)')
    parser.add_argument('-o', '--output', type=Path,
                       help='Output directory (defaults to input directory)')
    parser.add_argument('--seed', type=int,
                       help='Random seed for reproducibility')

    args = parser.parse_args(args)
    logging.basicConfig(level=logging.INFO)

    if args.num_proteins is None and args.curvature is not None:
        logger.warning(
            "Curvature preference specified without number of proteins to place. "
            "This will attempt to place proteins at all valid points, which may not be desired. "
            "Consider specifying -N/--num-proteins to limit the number of proteins placed."
        )

    # setup numpy random number generator
    global rng
    rng = np.random.default_rng(args.seed)

    try:

```

--------------------------------

### Get All Protein Inclusions - Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Retrieves all recorded protein inclusions as a list of dictionaries.

```python
def get_all(self) -> List[dict]:
            """Get all points with protein inclusions."""
            return [p for p in self.points]
```

--------------------------------

### Get Points by Domain

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Retrieves the coordinates of all points belonging to a specific domain ID.

```python
membrane.get_points_by_domain(_domain_id = _domain_id_)
```

--------------------------------

### Get Center Points for Domain Assignment

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/circular_domains.html

Helper function to determine the center points for domain assignment, combining points from inclusions of a specific type and explicitly provided dummy points.

```python
def _get_centers(membrane,Type,dummys):
    from_type=[inc["point_id"] for inc in membrane.inclusions.get_by_type(Type)]
    from_dummy=dummys.strip().split(",")

    to_set=list(set(from_type+from_dummy))

    return list(filter(None,to_set))

```

--------------------------------

### Get All Excluded Points - Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Retrieves a list of point IDs that are marked for exclusion.

```python
def get_all(self) -> List[int]:
            """Get all excluded points."""
            return [p['point_id'] for p in self.points]
```

--------------------------------

### Get All Protein Inclusions

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Retrieves a list of all points with protein inclusions, including their type and orientation.

```python
inclusion.get_all()
```

--------------------------------

### Get Nearby Points in Both Leaflets

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Finds points within a specified radius in both membrane leaflets from a given point. Useful for checking proximity constraints.

```python
Tools.inclusion_updater.get_nearby_points_both_leaflets(_membrane : Point_, _leaflet : str_, _point_idx : int_, _radius : float_) → Dict[str, ndarray]
```

--------------------------------

### Get Points by Domain ID

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

The `get_points_by_domain` method retrieves the coordinates of all points belonging to a specified domain ID. It uses a boolean mask to filter the coordinates.

```python
def get_points_by_domain(self, domain_id: int) -> np.ndarray:
    """Get coordinates of all points in a specific domain."""
    mask = self.domain_ids == domain_id
    return self.coordinates[mask]
```

--------------------------------

### Main Entry Point for Domain Placer Tool

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/dir_visualizer.html

Sets up the argument parser for the Domain Placer tool, including the main description.

```python
import argparse

def VIS(args) -> None:
    """Main entry point for Domain Placer tool"""
    parser = argparse.ArgumentParser(description=__doc__,
                                   formatter_class=argparse.RawDescriptionHelpFormatter)

```

--------------------------------

### Get All Excluded Points

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Retrieves a list of all point IDs that have exclusions.

```python
exclusion.get_all()
```

--------------------------------

### VIS() - Main Entry Point

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/dir_visualizer.html

The main entry point for the Domain Placer tool, which is part of the Directory Visualizer (VIS) implementation.

```APIDOC
## VIS()

### Description
Main entry point for the Domain Placer tool.

### Method
N/A (Function Call)

### Endpoint
N/A

### Parameters
#### Path Parameters
N/A

#### Query Parameters
N/A

#### Request Body
N/A

### Request Example
```python
Tools.dir_visualizer.VIS(_args_)
```

### Response
#### Success Response (200)
None

#### Response Example
N/A
```

--------------------------------

### Domain Placer Main Entry Point

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/domain_placer.html

Main entry point for the Domain Placer tool. Accepts a list of string arguments.

```python
Tools.domain_placer.DOP(_args : List[str]_) → None
```

--------------------------------

### Point Class Initialization

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Demonstrates how to initialize and use the Point class for membrane manipulation.

```APIDOC
## Point Class

### Description
A class representing a membrane structure with inclusions and exclusions. Can be initialized from a point folder or built from scratch.

### Method
`__init__`

### Endpoint
`PointClass.point.Point(_path : str | Path_)

### Parameters
#### Path Parameters
- **_path** (str | Path_) - Required - The path to the point folder.

### Request Example
```python
# Create bilayer
membrane = Point.create_empty()
membrane.add_membrane_points(coordinates, normals)
```

### Response
#### Success Response (200)
- **membrane** (Point) - An instance of the Point class representing the membrane structure.

#### Response Example
```json
{
  "membrane": "<Point object>"
}
```
```

--------------------------------

### Domain Placer Main Entry Point

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/circular_domains.html

The main function 'DAI' parses command-line arguments to configure and execute the domain placement process. It handles membrane initialization, center identification, circular domain application, and saving updated membrane data. Errors during execution are logged.

```python
import argparse
import logging
from typing import List



def DAI(args: List[str]) -> None:
    """Main entry point for Domain Placer tool"""
    parser = argparse.ArgumentParser(description=__doc__,
                                   formatter_class=argparse.RawDescriptionHelpFormatter)
    parser.add_argument('-p','--point_dir',default="point/",help="Specify the path to the point folder")
    parser.add_argument('-r','--radius',default=1,type=float,help="The radius around a protein in which domains should be changed.")
    parser.add_argument('-t','--type',default=0,type=int,help="The protein type around which domains should be changed.")
    parser.add_argument('-d','--Domain',default=1,type=int,help="The domain number that should be set around the protein.")
    parser.add_argument('-l','--leaflet',default="both",help="Choose which membrane leaflet to alter. Default is both")
    parser.add_argument('-dummy','--dummy',default="",help="Create a dummy protein to place a circular domain around it. Excepts pointids like 3,7,22")
    parser.add_argument('-pd','--path_distance',default=False,type=bool,help="Slower execution, but needed for higher curvature membranes to assign the domain to only one membrane part")
    parser.add_argument('-pdP','--path_distance_percentile',default=100.0,type=float,help="Manipulates neighbors in path distance, tests have shown that 10 works well")

    args = parser.parse_args(args)
    logging.basicConfig(level=logging.INFO)

    try:
        membrane = Point(args.point_dir)

        centers=_get_centers(membrane, args.type,args.dummy)
        circular_domains(membrane=membrane,radius=args.radius,pointid=centers,domain=args.Domain, layer=args.leaflet,path_dist=args.path_distance,percent=args.path_distance_percentile)

        output_dir = args.point_dir
        membrane.save(output_dir)
        logger.info(f"Updated membrane domains in {output_dir}")

    except Exception as e:
        logger.error(f"Error: {e}")
        raise

```

--------------------------------

### Create Backup Directory

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Creates a backup of the current directory by appending hashes to the directory name until a unique name is found. Copies the entire directory tree to the backup location.

```python
def _create_backup(self):
        """
        Create a backup of the point folder.
        If #folder# exists, creates ##folder##, etc.
        """
        def get_backup_path(n_hashes: int) -> Path:
            """Generate backup path with specified number of hashes."""
            hashes = '#' * n_hashes
            return self.path.parent / f"{hashes}{self.path.name}{hashes}"

        # Start with one hash on each side
        n_hashes = 1
        backup_path = get_backup_path(n_hashes)

        # Keep incrementing hashes until we find a non-existing path
        while backup_path.exists():
            n_hashes += 1
            backup_path = get_backup_path(n_hashes)

        shutil.copytree(self.path, backup_path)
        logger.info(f"Created backup at: {backup_path}")

        return backup_path
```

--------------------------------

### Get Protein Inclusions by Type

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Retrieves a list of all protein inclusions matching a specific type ID.

```python
inclusion.get_by_type(_type_id = _type_id_)
```

--------------------------------

### Get Protein Inclusions by Type - Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Filters and returns protein inclusions matching a specific type ID.

```python
def get_by_type(self, type_id: int) -> List[dict]:
            """Get all inclusions of a specific type."""
            return [p for p in self.points if p['type_id'] == type_id]
```

--------------------------------

### Point Class Initialization

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Initializes the Point class from a specified folder path.

```APIDOC
## Point Class Initialization

### Description
Initialize point class from a point folder.

### Method

#### `__init__(self, path: Union[str, Path])`

- **Description**: Initializes the Point class by loading data from the specified path.
- **Parameters**:
  - **path** (Union[str, Path]) - Required - Path to the point folder.
- **Raises**:
  - **FileNotFoundError**: If the specified point folder does not exist.
```

--------------------------------

### Domain Placer Tool (DOP)

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/domain_placer.html

The main entry point for the Domain Placer tool, handling argument parsing, initialization, domain assignment, and output generation.

```APIDOC
## DOP (Domain Placer Tool)

### Description
Main entry point for the Domain Placer tool. It parses command-line arguments, sets up logging, initializes the membrane and lipid data, assigns domains based on curvature, and saves the updated membrane and input files.

### Method
Command-line execution

### Endpoint
N/A (Command-line tool)

### Parameters
#### Command-line Arguments
- **-p, --point-dir** (Path) - Optional - Path to membrane point directory (default: point/)
- **-i, --input** (Path) - Optional - Path to lipid specification file (default: domain_input.txt)
- **-l, --layer** (choices: 'both', 'inner', 'outer') - Optional - Which membrane layer(s) to modify (default: both)
- **-k, --k-factor** (float) - Optional - Scaling factor for curvature preference strength (default: 1.0)
- **-o, --output** (Path) - Optional - Output directory (defaults to input directory)
- **-ni, --new-input** (Path) - Optional - Path for output input.str file (default: input_DOP.str)
- **-oi, --old-input** (Path) - Optional - Path to existing input.str to preserve additional sections
- **--seed** (int) - Optional - Random seed for reproducibility

### Request Example
```bash
python -m domain_placer -i lipids.txt -p ./membrane_data --seed 42
```

### Response
#### Success Response
- **Output Files**: Updated membrane data saved to the specified output directory.
- **Input File**: A new input.str file is created with domain assignments.
- **Logs**: Informational messages about processing steps and results are printed to the console.

#### Response Example
```
INFO:root:Created input file: input_DOP.str
INFO:root:Updated membrane domains in ./membrane_data
```

### Error Handling
- **Exception Handling**: Catches and logs general exceptions during execution, printing an error message.

```

--------------------------------

### Get Points Near Existing Proteins

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Identifies points that are too close to existing proteins in any leaflet. Helps in avoiding steric clashes.

```python
Tools.inclusion_updater.get_points_near_existing_proteins(_membrane : Point_, _radius : float_) → Dict[str, Set[int]]
```

--------------------------------

### Domain Placer (DOP) Main Entry Point

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/domain_placer.html

The main entry point for the Domain Placer tool, which orchestrates the domain placement process.

```APIDOC
## Tools.domain_placer.DOP

### Description
Main entry point for Domain Placer tool.

### Method
N/A (CLI Tool)

### Endpoint
N/A (CLI Tool)

### Parameters
#### Path Parameters
None

#### Query Parameters
None

#### Request Body
None

### Request Example
N/A

### Response
#### Success Response (200)
None

#### Response Example
None
```

--------------------------------

### Parse Command-Line Arguments for Domain Placer

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/domain_placer.html

Sets up argument parsing for the Domain Placer tool using argparse. Defines options for input directories, lipid specifications, layer selection, curvature factor, output paths, and random seed.

```python
def DOP(args: List[str]) -> None:
    """Main entry point for Domain Placer tool"""
    parser = argparse.ArgumentParser(description=__doc__,
                                   formatter_class=argparse.RawDescriptionHelpFormatter)
    parser.add_argument('-p', '--point-dir', type=Path, default="point",
                       help='Path to membrane point directory (default: point/)'
    parser.add_argument('-i', '--input', type=Path, default="domain_input.txt",
                       help='Path to lipid specification file (default: domain_input.txt)')
    parser.add_argument('-l', '--layer', choices=['both', 'inner', 'outer'],
                       default='both', help='Which membrane layer(s) to modify (default: both)')
    parser.add_argument('-k', '--k-factor', type=float, default=1.0,
                       help='Scaling factor for curvature preference strength (default: 1.0)')
    parser.add_argument('-o', '--output', type=Path,
                       help='Output directory (defaults to input directory)')
    parser.add_argument('-ni', '--new-input', type=Path, default="input_DOP.str",
                       help='Path for output input.str file (default: input.str)')
    parser.add_argument('-oi', '--old-input', type=Path,
                       help='Path to existing input.str to preserve additional sections')
    parser.add_argument('--seed', type=int, help='Random seed for reproducibility')

    args = parser.parse_args(args)
    logging.basicConfig(level=logging.INFO)

    # setup numpy random number generator
    global rng
    rng = np.random.default_rng(args.seed)

    try:
        membrane = Point(args.point_dir)
        lipids = parse_lipid_file(args.input)

        assign_domains(membrane, lipids, args.layer, args.k_factor)

        write_input_str(lipids, args.new_input, args.old_input)
        logger.info(f"Created input file: {args.new_input}")

        output_dir = args.output or args.point_dir
        membrane.save(output_dir)
        logger.info(f"Updated membrane domains in {output_dir}")

    except Exception as e:
        logger.error(f"Error: {e}")
        raise

```

--------------------------------

### Initialize Point Class - Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Initializes the point class by loading data from a specified folder path. Raises FileNotFoundError if the path does not exist.

```python
def __init__(self, path: Union[str, Path]):
        """
        Initialize point class from a point folder.

        Args:
            path: Path to the point folder
        """
        self.path = Path(path)
        if not self.path.exists():
            raise FileNotFoundError(f"Point folder not found: {self.path}")

        self._load_data()
```

--------------------------------

### Find Nodes within Radius

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/circular_domains.html

Identifies nodes within a specified radius from a starting index using a distance matrix. This is a simpler approach than Dijkstra's for direct distance checks.

```python
def _within_radius(distance_matrix,start_index,radius):
    reachable_nodes=[]
    for i,value in enumerate(distance_matrix[start_index]):
        if value <= radius:
            reachable_nodes.append(i)

    return reachable_nodes

```

--------------------------------

### INU Main Entry Point

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

The main function for the protein inclusion tool. It takes a list of strings as arguments.

```python
Tools.inclusion_updater.INU(_args : List[str]_) → None
```

--------------------------------

### Run Inclusion Updater (INU) CLI

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Command-line usage for the Inclusion Updater tool. Specify parameters like placement point, target curvature, and output file.

```bash
TS2CG INU -p point -t 0 -r 2 -N 10 -c 0.1 -o point_new -l both
```

--------------------------------

### DAI Main Entry Point

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/circular_domains.html

The main entry point for the Domain Placer tool (DAI).

```APIDOC
## Tools.circular_domains.DAI

### Description
Main entry point for Domain Placer tool.

### Method
`Tools.circular_domains.DAI(_args : List[str]_) → None`
```

--------------------------------

### Load and Wrap Membrane in Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Loads a membrane from a specified directory and wraps it within periodic boundary conditions. Ensure the 'Point' class and 'pbc_wrap' function are imported.

```python
from membrane import Point
from mdtools.structure.periodic import pbc_wrap

# Load membrane
membrane = Point(args.point_dir)

# wrap membrane inside box
membrane = pbc_wrap(membrane)
```

--------------------------------

### Execute Data Visualization with Error Handling

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/dir_visualizer.html

This Python code snippet demonstrates the execution of a data visualization process after parsing command-line arguments. It initializes a `Point` object, retrieves point IDs for coloring, and calls a `draw_folder` function. It includes a try-except block to catch and log any errors during execution, ensuring robust operation.

```python
    args = parser.parse_args(args)
    logging.basicConfig(level=logging.INFO)

    if args.save_figure=="":
        filename=None
    else:
        filename=args.save_figure

    try:
        membrane = Point(args.point_dir)
        pointids=_get_centers(membrane,args.color1,args.color2,args.color3)
        draw_folder(membrane=membrane,layer=args.leaflet,pointid=pointids,domain=args.Domain,save=filename,step=args.step,Proteins=args.Protein)


    except Exception as e:
        logger.error(f"Error: {e}")
        raise
```

--------------------------------

### Create Empty Membrane with Point Class

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Use `Point.create_empty()` to initialize an empty membrane structure. Then, use `add_membrane_points()` to add coordinates and normals.

```python
membrane = Point.create_empty()
membrane.add_membrane_points(coordinates, normals)
```

--------------------------------

### Create Empty Point Instance

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Creates an empty Point instance, with an option to specify box dimensions and whether it's a monolayer.

```python
Point.create_empty(_box = _box_, _monolayer = _monolayer_)
```

--------------------------------

### Point Class Methods

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Provides methods for creating Point instances, adding lipids and membrane points, and saving membrane structures.

```APIDOC
## Point Class Methods

### Methods
#### create_empty(_box_, monolayer=False)
Create an empty Point instance.

Args:
    box: Tuple of (x, y, z) box dimensions
    monolayer: If True, only creates outer membrane layer

#### add_lipids(coordinates: ndarray, normals: ndarray, domain_ids: ndarray | None = None, areas: ndarray | None = None, bilayer_spacing: float = 4.0)
Convenience method to add lipids to the membrane. Adds points to both leaflets offset by bilayer_spacing along the normal vectors.

Args:
    coordinates: nx3 array of midplane lipid positions
    normals: nx3 array of normal vectors
    domain_ids: Array of domain IDs (optional)
    areas: Array of point areas (optional)
    bilayer_spacing: Distance between inner and outer leaflets in nm (default=4.0, only used for bilayers)

#### add_membrane_points(coordinates: ndarray, normals: ndarray | None = None, domain_ids: ndarray | None = None, areas: ndarray | None = None, bilayer_spacing: float = 4.0)
Add points to membrane layer(s) with proper bilayer spacing.

Args:
    coordinates: Nx3 array of point coordinates (midplane coordinates)
    normals: Nx3 array of normal vectors (optional)
    domain_ids: Array of domain IDs (optional)
    areas: Array of point areas (optional)
    bilayer_spacing: Distance between leaflets in nm (default=4.0, only used for bilayers)

#### save(_output_path: str | Path | None = None)
Save membrane structure to files.

Args:
    output_path: Path where to save the point folder. If None, saves to original location. Backup is only created if saving to the original location.

#### update_domains(_domain_ids: ndarray | None = None)
Update domain assignments for membrane layer(s). For bilayers, updates both leaflets. For monolayers, updates only the outer leaflet.

Args:
    domain_ids: New domain assignments as numpy array
```

--------------------------------

### Create Monolayer Membrane

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Initializes an empty membrane structure designated as a monolayer.

```python
monolayer = Point.create_empty(monolayer=True)
monolayer.add_membrane_points(coordinates, normals)
```

--------------------------------

### Place Proteins on Membrane in Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Places proteins onto the membrane based on provided arguments such as type ID, radius, number of proteins, target curvature, k-factor, and leaflet. Requires the 'place_proteins' function.

```python
results = place_proteins(
    membrane=membrane,
    type_id=args.type_id,
    radius=args.radius,
    num_proteins=args.num_proteins,
    target_curvature=args.curvature,
    k_factor=args.k_factor,
    leaflet=args.leaflet
)
```

--------------------------------

### Inclusion Updater (INU) CLI Usage

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Provides the command-line interface usage for the INU tool, including available options.

```APIDOC
## Inclusion Updater (INU) CLI Usage

### Description
This section describes the command-line interface for the Inclusion Updater (INU) tool, used for updating protein inclusions in a membrane. It reads input definitions and places new inclusions.

### Usage
```bash
TS2CG INU -p point -t 0 -r 2 -N 10 -c 0.1 -o point_new -l both
```

### Options
- `-p` (point): Specifies the input point file.
- `-t` (0): Sets a parameter (value 0).
- `-r` (2): Sets a parameter (value 2).
- `-N` (10): Sets the number of proteins to 10.
- `-c` (0.1): Sets a curvature parameter to 0.1.
- `-o` (point_new): Specifies the output file name.
- `-l` (both): Specifies the leaflet ('both', 'inner', or 'outer').
```

--------------------------------

### Tools.inclusion_updater.INU

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Main entry point for the protein inclusion tool.

```APIDOC
## Tools.inclusion_updater.INU

### Description
Main entry point for the protein inclusion tool. This function orchestrates the process of updating protein inclusions within the membrane based on provided arguments.

### Method
`INU(_args : List[str]_)`

### Parameters
- `_args` (List[str]): A list of strings representing the command-line arguments passed to the tool.
```

--------------------------------

### CLI Tool: inclusion_updater

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Command-line interface for placing protein inclusions in a membrane.

```APIDOC
## CLI Tool: inclusion_updater

### Description
CLI tool to place protein inclusions in membrane. Reads input.str for protein definitions and places new inclusions in the membrane.

### Usage
```bash
TS2CG INU -p point -t 0 -r 2 -N 10 -c 0.1 -o point_new -l both
```

### Parameters
- **-p point** (point): Specifies the starting point for placing inclusions.
- **-t 0** (temperature): Temperature parameter.
- **-r 2** (radius): Radius parameter.
- **-N 10** (num_proteins): Number of proteins to place.
- **-c 0.1** (curvature): Target curvature for placement.
- **-o point_new** (output): Output file or identifier.
- **-l both** (leaflet): Specifies which leaflet(s) to place proteins in ('inner', 'outer', or 'both').
```

--------------------------------

### Load Membrane File - Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Loads data from a specified membrane definition file path. Returns a numpy array or None if the file cannot be parsed.

```python
def _load_membrane_file(self, file_path: Path) -> Optional[np.ndarray]:
        """
        Load membrane definition file.
        
```

--------------------------------

### Create Empty Membrane Instance

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Creates an empty membrane instance, optionally for a monolayer.

```APIDOC
## POST /create_empty

### Description
Creates an empty membrane instance.

### Method
POST

### Endpoint
/create_empty

### Parameters
#### Request Body
- **box** (tuple) - Required - Tuple of (x, y, z) box dimensions.
- **monolayer** (bool) - Optional - If True, only creates the outer membrane layer. Defaults to False.

### Request Example
```json
{
  "box": [100, 100, 100],
  "monolayer": false
}
```

### Response
#### Success Response (200)
- **instance_id** (string) - Identifier for the newly created empty membrane instance.

#### Response Example
```json
{
  "instance_id": "mem-12345"
}
```
```

--------------------------------

### Define Command-Line Arguments with argparse

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/dir_visualizer.html

This snippet defines various command-line arguments for a Python script using the `argparse` module. It includes options for specifying directories, colors, plotting steps, highlighting points by ID or domain, showing proteins, and saving figures. Use this for scripts requiring flexible user input via the command line.

```python
parser.add_argument('-p','--point_dir',default="point/",help="Specify the path to the point folder")
    parser.add_argument('-l','--leaflet',default="both",help="Choose which membrane leaflet to alter. Default is both")
    parser.add_argument('-S','--step',default=1,type=int,help="Only plot every nth point")
    parser.add_argument('-c1','--color1',default="",help="Highlights points in the visualization by point id. Excepts pointids like 3,7,22")
    parser.add_argument('-c2','--color2',default="",help="Highlights points in the visualization by point id. Excepts pointids like 3,7,22")
    parser.add_argument('-c3','--color3',default="",help="Highlights points in the visualization by point id. Excepts pointids like 3,7,22")
    parser.add_argument('-d','--Domain',default=False,action='store_true',help="Highlights points by domain, (up to 15 different domains are supported)")
    parser.add_argument('-P','--Protein',default=False,action='store_true',help="Shows proteins (up to 10 types are supported)")
    parser.add_argument('-s','--save_figure',default="",type=str,help="If path is outputfilename is provided, a figure will be saved")
    
   
    args = parser.parse_args(args)
```

--------------------------------

### Tools.inclusion_updater.pbc_wrap

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Wraps membrane coordinates into the primary simulation box using periodic boundary conditions.

```APIDOC
## Tools.inclusion_updater.pbc_wrap

### Description
Applies periodic boundary conditions to wrap the coordinates of the membrane points back into the primary simulation box.

### Method
`pbc_wrap(_membrane_)`

### Parameters
- `_membrane` (Point): The membrane object whose coordinates need to be wrapped.
```

--------------------------------

### Create Empty Membrane Instance

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Factory method to create an empty membrane instance. Initializes outer and inner membranes, and modification trackers. Sets box dimensions and monolayer status.

```python
instance = cls.__new__(cls)
instance.path = None
instance.box = box
instance.monolayer = monolayer

# Initialize outer membrane (always present)
instance.outer = cls.Membrane.create_empty()

# Initialize inner membrane only for bilayers
instance.inner = None if monolayer else cls.Membrane.create_empty()

# Initialize modifications
instance.inclusions = cls.Inclusion()
instance.exclusions = cls.Exclusion()

return instance
```

--------------------------------

### Log Protein Placement Results in Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Logs the total number of proteins placed and the count per leaflet. Requires a logger object and the 'results' dictionary from the 'place_proteins' function.

```python
total_placed = sum(results.values())
logger.info(f"Successfully placed {total_placed} of protein type {args.type_id}:")
for leaflet, count in results.items():
    if count > 0:
        logger.info(f"  {leaflet} leaflet: {count} proteins")
```

--------------------------------

### Load Membrane Data from File

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Loads membrane data from a file, handling potential missing files and parsing box dimensions if it's an 'OuterBM.dat' file. Skips a specified number of rows based on the file type.

```python
def load(self, file_path: Path):
        """
        Load membrane data from a file.

        Returns None if file doesn't exist.
        """

        if not file_path.exists():
            logger.info(f"Membrane file {file_path.name} not found")
            return None

        try:
            # Read the first few lines to check for Box information
            with open(file_path) as f:
                first_lines = [next(f) for _ in range(4)]

            # Store box dimensions if this is OuterBM.dat
            if "OuterBM" in file_path.name:
                self.box = self._parse_box_line(first_lines[0])
                skiprows = 4
            else:
                skiprows = 3

            return loadtxt_fix(file_path, skiprows).T

        except Exception as e:
            logger.warning(f"Error loading {file_path.name}: {e}")
            return None
```

--------------------------------

### PBC Wrap Membrane Coordinates

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Wraps membrane coordinates into the primary box using Periodic Boundary Conditions (PBC). Ensures coordinates stay within simulation box limits.

```python
Tools.inclusion_updater.pbc_wrap(_membrane_)
```

--------------------------------

### Create Empty Membrane Layer

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Creates an empty membrane layer object.

```python
Membrane.create_empty()
```

--------------------------------

### Protein Placement Logic in Membrane

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

This function handles the iterative placement of proteins into a membrane model. It determines available points, calculates placement weights based on curvature, and updates point availability after each placement. Use this for simulating protein distribution with curvature-aware placement.

```python
    available_points = {
        'outer': set(membrane.outer.ids) - excluded_by_existing['outer']
                if leaflet in ['both', 'outer'] else set(),
        'inner': (set(membrane.inner.ids) - excluded_by_existing['inner']
                if not membrane.monolayer and leaflet in ['both', 'inner']
                else set())
    }

    total_proteins = num_proteins if num_proteins else len(membrane.outer.ids)
    results = {'outer': 0, 'inner': 0}

    logger.info(f"Attempting to place {total_proteins} of protein type {type_id}")
    logger.info(f"Available points for placement:")
    for l, points in available_points.items():
        if points:
            logger.info(f"  {l} leaflet: {len(points)} points")
    logger.info(f"Radius: {radius:.1f} nm" +
               (f", Target curvature: {target_curvature:.3f}" if target_curvature is not None else ""))

    placed = 0
    while placed < total_proteins:
        # Determine valid leaflets (those with available points)
        valid_leaflets = []
        if leaflet in ['both', 'outer'] and available_points['outer']:
            valid_leaflets.append('outer')
        if leaflet in ['both', 'inner'] and available_points['inner']:
            valid_leaflets.append('inner')

        if not valid_leaflets:
            logger.info("No more valid points available for placement")
            break

        # Randomly choose leaflet
        current_leaflet = rng.choice(valid_leaflets)
        membrane_layer = membrane.outer if current_leaflet == 'outer' else membrane.inner

        # Get valid indices for current leaflet
        valid_indices = np.array(list(available_points[current_leaflet]))

        # Calculate weights based on curvature preference
        curvatures = membrane_layer.mean_curvature[valid_indices]
        if current_leaflet == 'inner':
            curvatures = -curvatures  # Flip curvature for inner leaflet

        weights = calculate_curvature_weights(
            curvatures,
            target_curvature,
            k_factor
        )

        # Choose placement point
        chosen_idx = rng.choice(valid_indices, p=weights)

        # Add protein inclusion
        membrane.inclusions.add_protein(
            type_id=type_id,
            point_id=chosen_idx
        )

        # Update available points accounting for exclusion radius in both leaflets
        nearby = get_nearby_points_both_leaflets(
            membrane,
            current_leaflet,
            chosen_idx,
            radius
        )

        # Update available points for both leaflets
        for leaflet_name, excluded in nearby.items():
            available_points[leaflet_name] -= set(excluded)

        placed += 1
        results[current_leaflet] += 1
        logger.debug(f"Placed protein at point {chosen_idx} in {current_leaflet} leaflet")

    return results

```

--------------------------------

### Function: pbc_wrap

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Wraps membrane coordinates into the primary box using periodic boundary conditions.

```APIDOC
## Function: pbc_wrap

### Description
Wrap membrane coordinates into the primary box.

### Method
```python
def pbc_wrap(membrane: Point) -> Point
```

### Parameters
- **membrane** (Point): The membrane object with coordinates to wrap.
```

--------------------------------

### Initialize Membrane Layer from Data

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

The `Membrane` class constructor initializes a membrane layer from raw numpy array data. It processes the data to extract properties like IDs, coordinates, normals, and curvatures.

```python
def __init__(self, data: np.ndarray):
    """Initialize membrane layer from raw data."""
    self._process_data(data)
```

--------------------------------

### Lipid Specification File Format

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/domain_placer.html

Describes the format for the domain_input.txt file used to specify lipid types, percentages, and properties.

```APIDOC
## Domain Input File Format

### Description
This file defines the specifications for different lipid types within a membrane domain, including their distribution percentages and physical properties like curvature preference and density.

### File Format
Each line represents a lipid specification, with columns separated by spaces. Lines starting with a semicolon (`;`) are treated as comments.

### Columns
- **domain_id** (integer) - Identifier for the domain the lipid belongs to.
- **name** (string) - The name or type of the lipid (e.g., POPC, POPG).
- **percentage** (float) - The desired percentage of this lipid in the domain. The sum of percentages for all lipids must be close to 1.0.
- **curvature** (float) - The preferred local curvature of the membrane for this lipid.
- **density** (float) - The density of the lipid.

### Example
```
; domain lipid percentage c0 density
0 POPC .5 0.179 0.64
2 POPG .5 0.629 0.64
```
```

--------------------------------

### Load Membrane Data - Python

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/PointClass/point.html

Loads membrane and modification data from files within the point folder. Handles outer and inner membranes, and inclusions/exclusions.

```python
def _load_data(self):
        """Load all data from the point folder."""
        try:
            # Try to load outer membrane (required)
            outer_data = self._load_membrane_file(self.path / "OuterBM.dat")
            if outer_data is None:
                raise FileNotFoundError("OuterBM.dat can not be parsed!")

            # Set monolayer flag based on presence of InnerBM.dat
            inner_data = self._load_membrane_file(self.path / "InnerBM.dat")
            self.monolayer = inner_data is None

            # Create membrane instances
            self.outer = self.Membrane(outer_data)
            self.inner = None if self.monolayer else self.Membrane(inner_data)

            # Load modifications data
            inc_data = self._load_modification_file("IncData.dat")
            exc_data = self._load_modification_file("ExcData.dat")
            self.inclusions = self.Inclusion(inc_data)
            self.exclusions = self.Exclusion(exc_data)

        except Exception as e:
            logger.error("Failed to load membrane data", exc_info=True)
            raise
```

--------------------------------

### Point.Membrane Class

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/PointClass.html

Manages a membrane layer with associated properties, including adding points, calculating curvature, and retrieving points by domain.

```APIDOC
## Point.Membrane Class

### Description
Represents a membrane layer with associated properties.

### Methods
#### add_points(coordinates: ndarray, normals: ndarray | None = None, domain_ids: ndarray | None = None, areas: ndarray | None = None)
Add points to the membrane layer.

Args:
    coordinates: Nx3 array of point coordinates
    normals: Nx3 array of normal vectors (optional)
    domain_ids: Array of domain IDs (optional)
    areas: Array of point areas (optional)

#### create_empty()
Create an empty membrane layer.

#### gaussian_curvature() -> ndarray
Calculate Gaussian curvature for all points.

#### get_points_by_domain(domain_id: int) -> ndarray
Get coordinates of all points in a specific domain.

### Properties
#### mean_curvature -> ndarray
Calculate mean curvature for all points.
```

--------------------------------

### Write Input String File

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/domain_placer.html

Writes the input.str file required for TS2CG, preserving comments and sections from an existing file, except for the [Lipids List].

```APIDOC
## Tools.domain_placer.write_input_str

### Description
Write input.str file for TS2CG, preserving all comments and sections except [Lipids List]. Maintains exact formatting of the original file.

### Method
N/A (Function)

### Endpoint
N/A (Function)

### Parameters
#### Path Parameters
None

#### Query Parameters
None

#### Request Body
None

### Request Example
N/A

### Response
#### Success Response (200)
None

#### Response Example
None

### Arguments
- **lipids** (Sequence[LipidSpec]): A sequence of lipid specifications to write.
- **output_file** (Path): The path to the output file (input.str).
- **old_input** (Path | None, optional): Path to an existing input file to preserve formatting and comments (None by default).
```

--------------------------------

### Error Handling in Python Script

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Catches and logs any exceptions that occur during the membrane and protein placement process. Re-raises the exception after logging.

```python
except Exception as e:
    logger.error(f"Error: {e}")
    raise
```

--------------------------------

### Write Simulation Input File

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/domain_placer.html

Writes the 'input.str' file for TS2CG simulations. This function preserves comments and sections from an old input file, only modifying the '[Lipids List]' section.

```python
Tools.domain_placer.write_input_str(_lipids : Sequence[LipidSpec]_, _output_file : Path_, _old_input : Path | None = None_) → None
```

--------------------------------

### Calculate Curvature Weights

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Calculates Boltzmann weights based on curvature preference. Requires curvature data and a target curvature value.

```python
Tools.inclusion_updater.calculate_curvature_weights(_curvatures : ndarray_, _target_curvature : float | None_, _k_factor : float_) → ndarray
```

--------------------------------

### Wrap Membrane Coordinates

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/inclusion_updater.html

Wraps the coordinates of membrane components (outer and inner leaflets) into the primary simulation box using the minimum image convention. This is essential for periodic boundary conditions.

```python
def pbc_wrap(membrane):
    """Wrap membrane coordinates into the primary box"""
    box = membrane.box
    membrane.outer.coordinates = membrane.outer.coordinates - box * np.round(membrane.outer.coordinates / box)
    if not membrane.monolayer:
        membrane.inner.coordinates = membrane.inner.coordinates - box * np.round(membrane.inner.coordinates / box)
    return membrane
```

--------------------------------

### Draw Lipid Domains in 3D

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/_modules/Tools/dir_visualizer.html

Visualizes lipid distribution in 3D, differentiating between outer and inner monolayers, assigned domains, and specific points. Supports saving the plot or displaying it fullscreen.

```python
from PointClass.point import Point
import numpy as np
import matplotlib.pyplot as plt

def draw_folder(membrane: Point, pointid: list, domain: bool, layer: str = "both",save=None,step=1,Proteins=False) -> None:
    """Assign lipids to domains based on curvature preferences"""
    layers = [membrane.outer]

    if membrane.monolayer or layer.lower() == "outer":
        layers = [membrane.outer]
        layer_names=["Outer"]
        layer_colors=["#0072B2"]
    elif layer.lower() == "inner":
        layers = [membrane.inner]
        layer_names=["Inner"]
        layer_colors=["#E69F00"]
    else:
        layers = [membrane.outer, membrane.inner]
        layer_names=["Outer","Inner"]
        layer_colors=["#0072B2","#E69F00"]

    fig = plt.figure()
    ax = fig.add_subplot(111, projection='3d')

    colorblind_1=["#009E73","#CC79A7","#56B4E9"]
    colorblind_2=['#332288', '#88CCEE', '#DDCC77', '#117733', '#882255','#CC6677', '#999999', '#F0E442', '#44AA99', '#AA4499','#D55E00', '#999933', '#66CCEE', '#882299', '#DD4499']
    second_run=False

    for i,layer in enumerate(layers):
        if not domain:
            x,y,z=layer.coordinates[:,0],layer.coordinates[:,1],layer.coordinates[:,2]
            ax.scatter(x[::step],y[::step],z[::step],s=50,label=layer_names[i],c=layer_colors[i])
        else:
            for k in range(0,16):
                reduced=layer.get_points_by_domain(domain_id=k)
                if not reduced.size == 0:
                    x,y,z=reduced[:,0],reduced[:,1],reduced[:,2]
                    if not second_run:
                        ax.scatter(x[::step],y[::step],z[::step],s=50,label=f"Domain {k}",c=colorblind_2[k])
                    else:
                        ax.scatter(x[::step],y[::step],z[::step],s=50,c=colorblind_2[k])


        labels=["c1","c2","c3"]
        for j,collection in enumerate(pointid):
            x=layer.coordinates[:,0][collection]
            y=layer.coordinates[:,1][collection]
            z=layer.coordinates[:,2][collection]
            if not x.size == 0:
                if not second_run:
                    ax.scatter(x,y,z,s=500,c=colorblind_1[j])
                else:
                    ax.scatter(x,y,z,s=500,label=labels[j],c=colorblind_1[j])
        second_run=True

    if Proteins:
        markers = ['D', 'd', 'p', '*', '+', 'x', 'h', 'H', '1', 'X']
        for i in range(len(markers)):
            ids=[Protein["point_id"] for Protein in membrane.inclusions.get_by_type(i)]
            if not len(ids) == 0:
                x=layers[0].coordinates[:,0][ids]
                y=layers[0].coordinates[:,1][ids]
                z=layers[0].coordinates[:,2][ids]
                ax.scatter(x,y,z,s=1000,label=f"Protein Type {i}",c="black",marker=markers[i])




    ax.legend(
    markerscale=1,  # Make legend markers larger
    labelspacing=1.5,  # Increase space between legend labels
    fontsize=16,  # Increase font size of legend labels
    handlelength=2,  # Make marker lines longer
    handleheight=2,  # Increase the height of the markers
    borderpad=1.5  # Increase padding around the legend
    )
    
    if save is not None:
        plt.savefig(save)
    else:
        make_fullscreen()
        plt.show()

```

--------------------------------

### Place Proteins in Membrane

Source: https://weria-pezeshkian.github.io/TS2CG_python_documentation/inclusion_updater.html

Places proteins into the membrane according to specified constraints. Allows setting protein type, radius, number, and curvature preferences.

```python
Tools.inclusion_updater.place_proteins(_membrane : Point_, _type_id : int_, _radius : float_, _num_proteins : int | None = None_, _target_curvature : float | None = None_, _k_factor : float = 1.0_, _leaflet : str = 'both'_) → Dict[str, int]
```
Tokens:
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