lammps-gran-kokkos/lib/colvars/colvarproxy.h

// -*- c++ -*-

// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/Colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.

#ifndef COLVARPROXY_H
#define COLVARPROXY_H

#include <functional>

#include "colvarmodule.h"
#include "colvartypes.h"
#include "colvarproxy_io.h"
#include "colvarproxy_replicas.h"
#include "colvarproxy_system.h"
#include "colvarproxy_tcl.h"
#include "colvarproxy_volmaps.h"

/// \file colvarproxy.h
/// \brief Colvars proxy classes
///
/// This file declares the class for the object responsible for interfacing
/// Colvars with other codes (MD engines, VMD, Python).  The \link colvarproxy
/// \endlink class is a derivative of multiple classes, each devoted to a
/// specific task (e.g. \link colvarproxy_atoms \endlink to access data for
/// individual atoms).
///
/// To interface to a new MD engine, the simplest solution is to derive a new
/// class from \link colvarproxy \endlink.  Currently implemented are: \link
/// colvarproxy_lammps, \endlink, \link colvarproxy_namd, \endlink, \link
/// colvarproxy_vmd \endlink.


// forward declarations
class colvarscript;


/// \brief Container of atomic data for processing by Colvars
class colvarproxy_atoms {

public:

  /// Constructor
  colvarproxy_atoms();

  /// Destructor
  virtual ~colvarproxy_atoms();

  /// Prepare this atom for collective variables calculation, selecting it by
  /// numeric index (1-based)
  virtual int init_atom(int atom_number);

  /// Check that this atom number is valid, but do not initialize the
  /// corresponding atom yet
  virtual int check_atom_id(int atom_number);

  /// Check whether it is possible to select atoms by residue number name
  virtual int check_atom_name_selections_available();

  /// Select this atom for collective variables calculation, using name and
  /// residue number.  Not all programs support this: leave this function as
  /// is in those cases.
  virtual int init_atom(cvm::residue_id const &residue,
                        std::string const     &atom_name,
                        std::string const     &segment_id);

  /// Check that this atom is valid, but do not initialize it yet
  virtual int check_atom_id(cvm::residue_id const &residue,
                            std::string const     &atom_name,
                            std::string const     &segment_id);

  /// \brief Used by the atom class destructor: rather than deleting the array slot
  /// (costly) set the corresponding atoms_refcount to zero
  virtual void clear_atom(int index);

  /// Clear atomic data
  int reset();

  /// Get the numeric ID of the given atom
  /// \param index Internal index in the Colvars arrays
  inline int get_atom_id(int index) const
  {
    return atoms_ids[index];
  }

  /// Get the mass of the given atom
  /// \param index Internal index in the Colvars arrays
  inline cvm::real get_atom_mass(int index) const
  {
    return atoms_masses[index];
  }

  /// Increase the reference count of the given atom
  /// \param index Internal index in the Colvars arrays
  inline void increase_refcount(int index)
  {
    atoms_refcount[index] += 1;
  }

  /// Get the charge of the given atom
  /// \param index Internal index in the Colvars arrays
  inline cvm::real get_atom_charge(int index) const
  {
    return atoms_charges[index];
  }

  /// Read the current position of the given atom
  /// \param index Internal index in the Colvars arrays
  inline cvm::rvector get_atom_position(int index) const
  {
    return atoms_positions[index];
  }

  /// Read the current total force of the given atom
  /// \param index Internal index in the Colvars arrays
  inline cvm::rvector get_atom_total_force(int index) const
  {
    return atoms_total_forces[index];
  }

  /// Request that this force is applied to the given atom
  /// \param index Internal index in the Colvars arrays
  /// \param new_force Force to add
  inline void apply_atom_force(int index, cvm::rvector const &new_force)
  {
    atoms_new_colvar_forces[index] += new_force;
  }

  /// Read the current velocity of the given atom
  inline cvm::rvector get_atom_velocity(int /* index */)
  {
    cvm::error("Error: reading the current velocity of an atom "
               "is not yet implemented.\n",
               COLVARS_NOT_IMPLEMENTED);
    return cvm::rvector(0.0);
  }

  inline std::vector<int> const *get_atom_ids() const
  {
    return &atoms_ids;
  }

  /// Return number of atoms with positive reference count
  size_t get_num_active_atoms() const;

  inline std::vector<cvm::real> const *get_atom_masses() const
  {
    return &atoms_masses;
  }

  inline std::vector<cvm::real> *modify_atom_masses()
  {
    // assume that we are requesting masses to change them
    updated_masses_ = true;
    return &atoms_masses;
  }

  inline std::vector<cvm::real> const *get_atom_charges()
  {
    return &atoms_charges;
  }

  inline std::vector<cvm::real> *modify_atom_charges()
  {
    // assume that we are requesting charges to change them
    updated_charges_ = true;
    return &atoms_charges;
  }

  inline std::vector<cvm::rvector> const *get_atom_positions() const
  {
    return &atoms_positions;
  }

  inline std::vector<cvm::rvector> *modify_atom_positions()
  {
    return &atoms_positions;
  }

  inline std::vector<cvm::rvector> const *get_atom_total_forces() const
  {
    return &atoms_total_forces;
  }

  inline std::vector<cvm::rvector> *modify_atom_total_forces()
  {
    return &atoms_total_forces;
  }

  inline std::vector<cvm::rvector> const *get_atom_applied_forces() const
  {
    return &atoms_new_colvar_forces;
  }

  inline std::vector<cvm::rvector> *modify_atom_applied_forces()
  {
    return &atoms_new_colvar_forces;
  }

  /// Compute the root-mean-square of the applied forces
  void compute_rms_atoms_applied_force();

  /// Compute the maximum norm among all applied forces
  void compute_max_atoms_applied_force();

  /// Get the root-mean-square of the applied forces
  inline cvm::real rms_atoms_applied_force() const
  {
    return atoms_rms_applied_force_;
  }

  /// Get the maximum norm among all applied forces
  inline cvm::real max_atoms_applied_force() const
  {
    return atoms_max_applied_force_;
  }

  /// Get the atom ID with the largest applied force
  inline int max_atoms_applied_force_id() const
  {
    return atoms_max_applied_force_id_;
  }

  /// Whether the atom list has been modified internally
  inline bool modified_atom_list() const
  {
    return modified_atom_list_;
  }

  /// Reset the modified atom list flag
  inline void reset_modified_atom_list()
  {
    modified_atom_list_ = false;
  }

  /// Record whether masses have been updated
  inline bool updated_masses() const
  {
    return updated_masses_;
  }

  /// Record whether masses have been updated
  inline bool updated_charges() const
  {
    return updated_charges_;
  }

protected:

  /// \brief Array of 0-based integers used to uniquely associate atoms
  /// within the host program
  std::vector<int>          atoms_ids;
  /// \brief Keep track of how many times each atom is used by a separate colvar object
  std::vector<size_t>       atoms_refcount;
  /// \brief Masses of the atoms (allow redefinition during a run, as done e.g. in LAMMPS)
  std::vector<cvm::real>    atoms_masses;
  /// \brief Charges of the atoms (allow redefinition during a run, as done e.g. in LAMMPS)
  std::vector<cvm::real>    atoms_charges;
  /// \brief Current three-dimensional positions of the atoms
  std::vector<cvm::rvector> atoms_positions;
  /// \brief Most recent total forces on each atom
  std::vector<cvm::rvector> atoms_total_forces;
  /// \brief Forces applied from colvars, to be communicated to the MD integrator
  std::vector<cvm::rvector> atoms_new_colvar_forces;

  /// Root-mean-square of the applied forces
  cvm::real atoms_rms_applied_force_;

  /// Maximum norm among all applied forces
  cvm::real atoms_max_applied_force_;

  /// ID of the atom with the maximum norm among all applied forces
  int atoms_max_applied_force_id_;

  /// Whether the atom list has been modified internally
  bool modified_atom_list_;

  /// Whether the masses and charges have been updated from the host code
  bool updated_masses_, updated_charges_;

  /// Used by all init_atom() functions: create a slot for an atom not
  /// requested yet; returns the index in the arrays
  int add_atom_slot(int atom_id);

};


/// \brief Container of atom group data (allow collection of aggregated atomic
/// data)
class colvarproxy_atom_groups {

public:

  /// Constructor
  colvarproxy_atom_groups();

  /// Destructor
  virtual ~colvarproxy_atom_groups();

  /// Clear atom group data
  int reset();

  /// \brief Whether this proxy implementation has capability for scalable groups
  virtual int scalable_group_coms();

  /// Prepare this group for collective variables calculation, selecting atoms by internal ids (0-based)
  virtual int init_atom_group(std::vector<int> const &atoms_ids);

  /// \brief Used by the atom_group class destructor
  virtual void clear_atom_group(int index);

  /// Get the numeric ID of the given atom group (for the MD program)
  inline int get_atom_group_id(int index) const
  {
    return atom_groups_ids[index];
  }

  /// Get the mass of the given atom group
  inline cvm::real get_atom_group_mass(int index) const
  {
    return atom_groups_masses[index];
  }

  /// Get the charge of the given atom group
  inline cvm::real get_atom_group_charge(int index) const
  {
    return atom_groups_charges[index];
  }

  /// Read the current position of the center of mass given atom group
  inline cvm::rvector get_atom_group_com(int index) const
  {
    return atom_groups_coms[index];
  }

  /// Read the current total force of the given atom group
  inline cvm::rvector get_atom_group_total_force(int index) const
  {
    return atom_groups_total_forces[index];
  }

  /// Request that this force is applied to the given atom group
  inline void apply_atom_group_force(int index, cvm::rvector const &new_force)
  {
    atom_groups_new_colvar_forces[index] += new_force;
  }

  /// Read the current velocity of the given atom group
  inline cvm::rvector get_atom_group_velocity(int /* index */)
  {
    cvm::error("Error: reading the current velocity of an atom group is not yet implemented.\n",
               COLVARS_NOT_IMPLEMENTED);
    return cvm::rvector(0.0);
  }

  inline std::vector<int> const *get_atom_group_ids() const
  {
    return &atom_groups_ids;
  }

  /// Return number of atom groups with positive reference count
  size_t get_num_active_atom_groups() const;

  inline std::vector<cvm::real> *modify_atom_group_masses()
  {
    // TODO updated_masses
    return &atom_groups_masses;
  }

  inline std::vector<cvm::real> *modify_atom_group_charges()
  {
    // TODO updated masses
    return &atom_groups_charges;
  }

  inline std::vector<cvm::rvector> *modify_atom_group_positions()
  {
    return &atom_groups_coms;
  }

  inline std::vector<cvm::rvector> *modify_atom_group_total_forces()
  {
    return &atom_groups_total_forces;
  }

  inline std::vector<cvm::rvector> *modify_atom_group_applied_forces()
  {
    return &atom_groups_new_colvar_forces;
  }

  /// Compute the root-mean-square of the applied forces
  void compute_rms_atom_groups_applied_force();

  /// Compute the maximum norm among all applied forces
  void compute_max_atom_groups_applied_force();

  /// Get the root-mean-square of the applied forces
  inline cvm::real rms_atom_groups_applied_force() const
  {
    return atom_groups_rms_applied_force_;
  }

  /// Get the maximum norm among all applied forces
  inline cvm::real max_atom_groups_applied_force() const
  {
    return atom_groups_max_applied_force_;
  }

protected:

  /// \brief Array of 0-based integers used to uniquely associate atom groups
  /// within the host program
  std::vector<int>          atom_groups_ids;
  /// \brief Keep track of how many times each group is used by a separate cvc
  std::vector<size_t>       atom_groups_refcount;
  /// \brief Total masses of the atom groups
  std::vector<cvm::real>    atom_groups_masses;
  /// \brief Total charges of the atom groups (allow redefinition during a run, as done e.g. in LAMMPS)
  std::vector<cvm::real>    atom_groups_charges;
  /// \brief Current centers of mass of the atom groups
  std::vector<cvm::rvector> atom_groups_coms;
  /// \brief Most recently updated total forces on the com of each group
  std::vector<cvm::rvector> atom_groups_total_forces;
  /// \brief Forces applied from colvars, to be communicated to the MD integrator
  std::vector<cvm::rvector> atom_groups_new_colvar_forces;

  /// Root-mean-square of the applied group forces
  cvm::real atom_groups_rms_applied_force_;

  /// Maximum norm among all applied group forces
  cvm::real atom_groups_max_applied_force_;

  /// Used by all init_atom_group() functions: create a slot for an atom group not requested yet
  int add_atom_group_slot(int atom_group_id);
};


#if defined(_OPENMP)
#include <omp.h>
#else
struct omp_lock_t;
#endif

/// \brief Methods for SMP parallelization
class colvarproxy_smp {

public:

  enum class smp_mode_t {cvcs, inner_loop, none};

  /// Constructor
  colvarproxy_smp();

  /// Destructor
  virtual ~colvarproxy_smp();

  /// Get the current SMP mode
  virtual smp_mode_t get_smp_mode() const;

  /// Set the current SMP mode
  virtual int set_smp_mode(smp_mode_t mode);

  /// Distribute computation over threads using OpenMP, unless overridden in the backend (e.g. NAMD)
  virtual int smp_loop(int n_items, std::function<int (int)> const &worker);

  /// Distribute calculation of biases across threads
  virtual int smp_biases_loop();

  /// Distribute calculation of biases across threads 2nd through last, with all scripted biased on 1st thread
  virtual int smp_biases_script_loop();

  /// Index of this thread
  virtual int smp_thread_id();

  /// Number of threads sharing this address space
  virtual int smp_num_threads();

  /// Lock the proxy's shared data for access by a thread, if threads are implemented; if not implemented, does nothing
  virtual int smp_lock();

  /// Attempt to lock the proxy's shared data
  virtual int smp_trylock();

  /// Release the lock
  virtual int smp_unlock();

protected:

  /// Lock state for OpenMP
  omp_lock_t *omp_lock_state;

  /// Whether threaded parallelization should be used (TODO: make this a
  /// cvm::deps feature)
  smp_mode_t smp_mode;
};


/// Methods for scripting language interface (Tcl or Python)
class colvarproxy_script {

public:

  /// Constructor
  colvarproxy_script();

  /// Destructor
  virtual ~colvarproxy_script();

  /// Pointer to the scripting interface object
  /// (does not need to be allocated in a new interface)
  colvarscript *script;

  /// Do we have a scripting interface?
  bool have_scripts;

  /// Run a user-defined colvar forces script
  virtual int run_force_callback();

  virtual int run_colvar_callback(
                std::string const &name,
                std::vector<const colvarvalue *> const &cvcs,
                colvarvalue &value);

  virtual int run_colvar_gradient_callback(
                std::string const &name,
                std::vector<const colvarvalue *> const &cvcs,
                std::vector<cvm::matrix2d<cvm::real> > &gradient);
};



/// Interface between Colvars and MD engine (GROMACS, LAMMPS, NAMD, VMD...)
///
/// This is the base class: each engine is supported by a derived class.
class colvarproxy
  : public colvarproxy_system,
    public colvarproxy_atoms,
    public colvarproxy_atom_groups,
    public colvarproxy_volmaps,
    public colvarproxy_smp,
    public colvarproxy_replicas,
    public colvarproxy_script,
    public colvarproxy_tcl,
    public colvarproxy_io
{

public:

  /// Pointer to the main object
  colvarmodule *colvars;

  /// Constructor
  colvarproxy();

  /// Destructor
  ~colvarproxy() override;

  inline std::string const &engine_name() const
  {
    return engine_name_;
  }

  bool io_available() override;

  /// Request deallocation of the module (currently only implemented by VMD)
  virtual int request_deletion();

  /// Whether deallocation was requested
  inline bool delete_requested() const
  {
    return b_delete_requested;
  }

  /// \brief Reset proxy state, e.g. requested atoms
  virtual int reset();

  /// (Re)initialize the module
  virtual int parse_module_config();

  /// \brief Read a selection of atom IDs from a PDB coordinate file
  /// \param[in] filename name of the file
  /// \param[in,out] atoms array into which atoms will be read from "filename"
  /// \param[in] pdb_field if the file is a PDB and this string is non-empty,
  /// select atoms for which this field is non-zero
  /// \param[in] pdb_field_value if non-zero, select only atoms whose pdb_field equals this
  virtual int load_atoms_pdb(char const *filename, cvm::atom_group &atoms,
                             std::string const &pdb_field, double pdb_field_value);

  /// \brief Load a set of coordinates from a PDB file
  /// \param[in] filename name of the file
  /// \param[in,out] pos array of coordinates to fill; if not empty, the number of its elements must match
  /// the number of entries in "filename"
  /// \param[in] sorted_ids array of sorted internal IDs, used to loop through the file only once
  /// \param[in] pdb_field if non-empty, only atoms for which this field is non-zero will be processed
  /// \param[in] pdb_field_value if non-zero, process only atoms whose pdb_field equals this
  virtual int load_coords_pdb(char const *filename, std::vector<cvm::atom_pos> &pos,
                              std::vector<int> const &sorted_ids, std::string const &pdb_field,
                              double pdb_field_value);

  /// (Re)initialize required member data (called after the module)
  virtual int setup();

  /// Whether the engine allows to fully initialize Colvars immediately
  inline bool engine_ready() const
  {
    return engine_ready_;
  }

  /// Enqueue new configuration text, to be parsed as soon as possible
  void add_config(std::string const &cmd, std::string const &conf);

  /// Update data required by Colvars module (e.g. read atom positions)
  ///
  /// TODO Break up colvarproxy_namd and colvarproxy_lammps function into these
  virtual int update_input();

  /// Update data based on the results of a Colvars call (e.g. send forces)
  virtual int update_output();

  /// Carry out operations needed before next simulation step is run
  int end_of_step();

  /// Print a message to the main log
  virtual void log(std::string const &message);

  /// Print a message to the main log and/or let the host code know about it
  virtual void error(std::string const &message);

  /// Record error message (used by VMD to collect them after a script call)
  void add_error_msg(std::string const &message);

  /// Retrieve accumulated error messages
  std::string const & get_error_msgs();

  /// As the name says
  void clear_error_msgs();

  /// Whether a simulation is running (warn against irrecovarable errors)
  inline bool simulation_running() const
  {
    return b_simulation_running;
  }

  /// Is the current step a repetition of a step just executed?
  /// This is set to true when the step 0 of a new "run" command is being
  /// executed, regardless of whether a state file has been loaded.
  inline bool simulation_continuing() const
  {
    return b_simulation_continuing;
  }

  /// Called at the end of a simulation segment (i.e. "run" command)
  int post_run();

  /// Print a full list of all input atomic arrays for debug purposes
  void print_input_atomic_data();

  /// Print a full list of all applied forces for debug purposes
  void print_output_atomic_data();

  /// Convert a version string "YYYY-MM-DD" into an integer
  int get_version_from_string(char const *version_string);

  /// Get the version number (higher = more recent)
  int version_number() const
  {
    return version_int;
  }

protected:

  /// Whether the engine allows to fully initialize Colvars immediately
  bool engine_ready_;

  /// Collected error messages
  std::string error_output;

  /// Whether a simulation is running (warn against irrecovarable errors)
  bool b_simulation_running;

  /// Is the current step a repetition of a step just executed?
  /// This is set to true when the step 0 of a new "run" command is being
  /// executed, regardless of whether a state file has been loaded.
  bool b_simulation_continuing;

  /// Whether the entire module should be deallocated by the host engine
  bool b_delete_requested;

  /// Integer representing the version string (allows comparisons)
  int version_int;

  /// Track which features have been acknowledged during the last run
  size_t features_hash;

protected:

  /// Name of the simulation engine that the derived proxy object supports
  std::string engine_name_ = "standalone";

  /// Queue of config strings or files to be fed to the module
  void *config_queue_;

};


#endif