PotentialsFunctions

// ******************************************************************************
//
// Title:       Force Field X.
// Description: Force Field X - Software for Molecular Biophysics.
// Copyright:   Copyright (c) Michael J. Schnieders 2001-2024.
//
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package ffx.potential.utils;

import static ffx.utilities.TinkerUtils.version;

import ffx.potential.ForceFieldEnergy;
import ffx.potential.MolecularAssembly;
import ffx.potential.parsers.SystemFilter;
import java.io.File;
import java.util.List;
import java.util.logging.Level;
import java.util.logging.Logger;

/**
 * PotentialsFunctions describes core functionality for many Force Field X algorithms and scripts,
 * such as opening and closing structure files, basic force field energy evaluations, etc.
 *
 * <p>This is implemented in two locations: UIUtils in the User Interfaces package, and in
 * PotentialsUtils in the Potentials package.
 *
 * <p>The UIUtils implementation is the default for Force Field X; on top of the core functionality,
 * it also updates the FFX graphical user interface and tree structure.
 *
 * <p>The PotentialsUtils implementation lacks the extra functionality of the UIUtils
 * implementation, and simply accomplishes the required task. This is used by our tests, and is also
 * potentially useful for third parties who would like to use FFX without its GUI.
 *
 * @author Jacob M. Litman
 * @author Michael J. Schnieders
 * @since 1.0
 */
public interface PotentialsFunctions {

  /** Constant <code>logger</code> */
  Logger logger = Logger.getLogger(PotentialsFunctions.class.getName());

  /**
   * Performs any necessary shutdown operations on a MolecularAssembly, primarily shutting down
   * Parallel Java threads and closing any other open resources.
   *
   * @param assembly Assembly to close.
   */
  void close(MolecularAssembly assembly);

  /**
   * Performs any necessary shutdown operations on an array of MolecularAssembly, primarily shutting
   * down Parallel Java threads and closing any other open resources.
   *
   * @param assemblies Assemblies to close.
   */
  void closeAll(MolecularAssembly[] assemblies);

  /**
   * Evaluates the energy of a MolecularAssembly and returns its ForceFieldEnergy object.
   *
   * @param assembly To evaluate
   * @return assembly's ForceFieldEnergy.
   */
  ForceFieldEnergy energy(MolecularAssembly assembly);

  /**
   * Evaluates the energy of each MolecularAssembly and returns their ForceFieldEnergy instances.
   *
   * @param molecularAssemblies An array of molecularAssembly instances.
   * @return An array of ForceFieldEnergy instances.
   */
  ForceFieldEnergy[] energy(MolecularAssembly[] molecularAssemblies);

  /**
   * Returns either the active assembly from the overlying UI, or the "active" molecular assembly
   * from the last used SystemFilter.
   *
   * @return A MolecularAssembly or null
   */
  default MolecularAssembly getActiveAssembly() {
    SystemFilter systemFilter = getFilter();
    if (systemFilter != null) {
      return systemFilter.getActiveMolecularSystem();
    } else {
      return null;
    }
  }

  /**
   * If available, returns CLI arguments; default implementation does not have access to CLI
   * arguments, and throws UnsupportedOperationException.
   *
   * @return CLI arguments
   * @throws java.lang.UnsupportedOperationException If unimplemented
   * @throws java.lang.UnsupportedOperationException if any.
   */
  default List<String> getArguments() throws UnsupportedOperationException {
    throw new UnsupportedOperationException();
  }

  /**
   * Returns the last SystemFilter created by this (can be null).
   *
   * @return Last SystemFilter
   */
  SystemFilter getFilter();

  /**
   * True if using a local implementation (not in a user interfaces module).
   *
   * @return If a local implementation
   */
  boolean isLocal(); // Return true if the local implementation from Potentials.

  /**
   * open.
   *
   * @param filename a {@link java.lang.String} object.
   * @return a {@link ffx.potential.MolecularAssembly} object.
   */
  default MolecularAssembly open(String filename) {
    MolecularAssembly[] assemblies = openAll(filename);
    if (assemblies.length > 1) {
      logger.log(Level.WARNING, " Found multiple assemblies in file {0}, opening first.", filename);
    }
    return assemblies[0];
  }

  /**
   * Opens an array of files and returns all created MolecularAssembly objects, setting any
   * underlying Potential to use a certain number of threads. Default implementation simply ignores
   * nThreads.
   *
   * @param files an array of {@link java.lang.String} objects.
   * @param nThreads Use non-default num threads
   * @return Array of MolecularAssembly.
   */
  default MolecularAssembly[] open(String[] files, int nThreads) {
    return openAll(files);
  }

  /**
   * Opens a file and returns all created MolecularAssembly objects.
   *
   * @param file Filename to open
   * @return Array of MolecularAssembly.
   */
  MolecularAssembly[] openAll(String file);

  /**
   * Opens an array of files and returns the created MolecularAssembly objects.
   *
   * @param files Filenames to open.
   * @return Array of MolecularAssembly.
   */
  MolecularAssembly[] openAll(String[] files);

  /**
   * Opens a file and returns all created MolecularAssembly objects, setting any underlying Potential
   * to use a certain number of threads. Default implementation simply ignores nThreads.
   *
   * @param file Filename to open
   * @param nThreads Use non-default num threads
   * @return Array of MolecularAssembly.
   */
  default MolecularAssembly[] openAll(String file, int nThreads) {
    return openAll(file);
  }

  /**
   * Returns the energy of a MolecularAssembly in kcal/mol (as a double) and prints the energy
   * evaluation
   *
   * @param assembly To evaluate energy of
   * @return Potential energy (kcal/mol)
   */
  double returnEnergy(MolecularAssembly assembly);

  /**
   * Saves the current state of a MolecularAssembly to an XYZ file.
   *
   * @param assembly MolecularAssembly to save
   * @param file Destination .xyz
   */
  void save(MolecularAssembly assembly, File file);

  /**
   * Saves the current state of a MolecularAssembly to an XYZ file as a P1 crystal.
   *
   * @param assembly MolecularAssembly to save
   * @param file Destination .xyz
   */
  void saveAsXYZinP1(MolecularAssembly assembly, File file);

  /**
   * Saves the current state of a MolecularAssembly to an XYZ file as a replicates crystal.
   *
   * @param assembly MolecularAssembly to save
   * @param file Destination .xyz
   * @param replicatesVector Dimensions for replicates crystal.
   */
  void saveAsXYZasReplicates(MolecularAssembly assembly, File file, int[] replicatesVector);

  /**
   * Saves the current state of a MolecularAssembly to a PDB file.
   *
   * @param assembly MolecularAssembly to save
   * @param file Destination .pdb
   */
  void saveAsPDB(MolecularAssembly assembly, File file);

  /**
   * Saves the current state of an array of MolecularAssembly instances to a PDB file.
   *
   * @param assemblies MolecularAssembly array to save
   * @param file Destination .pdb
   */
  void saveAsPDB(MolecularAssembly[] assemblies, File file);

  void saveAsPDB(MolecularAssembly assembly, File file, boolean writeEnd, boolean append);

  /**
   * Saves the current state of a MolecularAssembly to an XYZ file.
   *
   * @param assembly MolecularAssembly to save
   * @param file Destination .xyz
   */
  void saveAsXYZ(MolecularAssembly assembly, File file);

  /**
   * Saves the symmetry mates of a MolecularAssembly to PDB files.
   *
   * @param assembly To save
   * @param file Destination file
   */
  void saveAsPDBinP1(MolecularAssembly assembly, File file);

  /**
   * Logs time elapsed since last call.
   *
   * @return Time.
   */
  double time();

  /**
   * Versions a file, attempting to find an unused filename in the set filename, and filename_1 to
   * filename_999.
   *
   * @param filename To version
   * @return Versioned filename.
   */
  default String versionFile(String filename) {
    if (filename == null) {
      throw new IllegalArgumentException("Filename must not be null!");
    }
    return versionFile(new File(filename)).getName();
  }

  /**
   * Versions a file, attempting to find an unused filename in the set filename, and filename_1 to
   * filename_999.
   *
   * @param file To version
   * @return Versioned file
   */
  default File versionFile(File file) {
    if (file == null) {
      throw new IllegalArgumentException("File must not be null!");
    }
    return version(file);
  }
}