Gradients
Visualize and analyze molecular gradients for understanding molecular properties and interactions.
Features
Gradient Calculation
Compute various molecular gradients
Vector Field
Visualize gradient vector field
Streamlines
Generate gradient streamlines
Analysis
Gradient analysis tools
Configuration
interface GradientConfig {
type: 'electrostatic' | 'density' | 'energy' | 'custom'; // Gradient type
visualization?: { // Visualization settings
vectorField?: { // Vector field settings
density?: number; // Vector density
scale?: number; // Vector scale
color?: string; // Vector color
};
streamlines?: { // Streamline settings
count?: number; // Number of streamlines
length?: number; // Streamline length
color?: string; // Streamline color
};
};
analysis?: { // Analysis settings
criticalPoints?: boolean; // Find critical points
basins?: boolean; // Find gradient basins
paths?: boolean; // Find gradient paths
};
}
Methods
computeGradient
Computes molecular gradient
computeGradient(config: GradientConfig): Promise<GradientResult>
updateVisualization
Updates gradient visualization
updateVisualization(options: Partial<VisualizationConfig>): void
getGradientAt
Gets gradient at specific point
getGradientAt(x: number, y: number, z: number): Vector3
analyzeGradient
Analyzes gradient properties
analyzeGradient(options: AnalysisConfig): GradientAnalysis
Example
// Compute electrostatic gradient
const gradient = await model.computeGradient({
type: 'electrostatic',
visualization: {
vectorField: {
density: 0.1,
scale: 2.0,
color: '#00ff00'
},
streamlines: {
count: 100,
length: 10,
color: '#ff0000'
}
},
analysis: {
criticalPoints: true,
basins: true,
paths: true
}
});
// Update visualization
gradient.updateVisualization({
vectorField: {
scale: 3.0
}
});
// Get gradient at point
const vector = gradient.getGradientAt(0, 0, 0);
// Analyze gradient
const analysis = gradient.analyzeGradient({
criticalPoints: true,
basins: true
});
Related Features
Learn more about other features: