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colvardeps.h

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00001 // -*- c++ -*-
00002 
00003 // This file is part of the Collective Variables module (Colvars).
00004 // The original version of Colvars and its updates are located at:
00005 // https://github.com/Colvars/colvars
00006 // Please update all Colvars source files before making any changes.
00007 // If you wish to distribute your changes, please submit them to the
00008 // Colvars repository at GitHub.
00009 
00010 #ifndef COLVARDEPS_H
00011 #define COLVARDEPS_H
00012 
00013 #include "colvarmodule.h"
00014 #include "colvarparse.h"
00015 
00034 class colvardeps {
00035 public:
00036 
00037   colvardeps();
00038   virtual ~colvardeps();
00039 
00040   // Subclasses should initialize the following members:
00041 
00042   std::string description; // reference to object name (cv, cvc etc.)
00043 
00045   // since the feature class only contains static properties
00046   struct feature_state {
00047     feature_state(bool a, bool e)
00048     : available(a), enabled(e), ref_count(0) {}
00049 
00051     bool available;
00055     bool enabled;     // see if this should be private depending on implementation
00056 
00057     // bool enabledOnce; // this should trigger an update when object is evaluated
00058 
00063     int ref_count;
00068     std::vector<int> alternate_refs;
00069   };
00070 
00071 protected:
00077   int   time_step_factor;
00078 
00080   std::vector<feature_state> feature_states;
00081 
00083   enum feature_type {
00084     f_type_not_set,
00085     f_type_dynamic,
00086     f_type_user,
00087     f_type_static
00088   };
00089 
00090 public:
00092   inline int get_time_step_factor() const {return time_step_factor;}
00093 
00095   void init_feature(int feature_id, const char *description, feature_type type);
00096 
00099   class feature {
00100 
00101   public:
00102     feature() : type(f_type_not_set) {}
00103     ~feature() {}
00104 
00105     std::string description; // Set by derived object initializer
00106 
00107     // features that this feature requires in the same object
00108     // NOTE: we have no safety mechanism against circular dependencies, however, they would have to be internal to an object (ie. requires_self or requires_alt)
00109     std::vector<int> requires_self;
00110 
00111     // Features that are incompatible, ie. required disabled
00112     // if enabled, they will cause a dependency failure (they will not be disabled)
00113     // To enforce these dependencies regardless of the order in which they
00114     // are enabled, they are always set in a symmetric way, so whichever is enabled
00115     // second will cause the dependency to fail
00116     std::vector<int> requires_exclude;
00117 
00118     // sets of features that are required in an alternate way
00119     // when parent feature is enabled, if none are enabled, the first one listed that is available will be enabled
00120     std::vector<std::vector<int> > requires_alt;
00121 
00122     // features that this feature requires in children
00123     std::vector<int> requires_children;
00124 
00125     inline bool is_dynamic() { return type == f_type_dynamic; }
00126     inline bool is_static() { return type == f_type_static; }
00127     inline bool is_user() { return type == f_type_user; }
00129     feature_type type;
00130   };
00131 
00132   inline bool is_not_set(int id) { return features()[id]->type == f_type_not_set; }
00133   inline bool is_dynamic(int id) { return features()[id]->type == f_type_dynamic; }
00134   inline bool is_static(int id) { return features()[id]->type == f_type_static; }
00135   inline bool is_user(int id) { return features()[id]->type == f_type_user; }
00136 
00137   // Accessor to array of all features with deps, static in most derived classes
00138   // Subclasses with dynamic dependency trees may override this
00139   // with a non-static array
00140   // Intermediate classes (colvarbias and colvarcomp, which are also base classes)
00141   // implement this as virtual to allow overriding
00142   virtual const std::vector<feature *> &features() const = 0;
00143   virtual std::vector<feature *>&modify_features() = 0;
00144 
00145   void add_child(colvardeps *child);
00146 
00147   void remove_child(colvardeps *child);
00148 
00151   void remove_all_children();
00152 
00153 private:
00154 
00158   std::vector<colvardeps *> children;
00159 
00162   std::vector<colvardeps *> parents;
00163 
00164 public:
00165   // Checks whether given feature is enabled
00166   // Defaults to querying f_*_active
00167   inline bool is_enabled(int f = f_cv_active) const {
00168     return feature_states[f].enabled;
00169   }
00170 
00171   // Checks whether given feature is available
00172   // Defaults to querying f_*_active
00173   inline bool is_available(int f = f_cv_active) const {
00174     return feature_states[f].available;
00175   }
00176 
00180   void provide(int feature_id, bool truefalse = true);
00181 
00183   void set_enabled(int feature_id, bool truefalse = true);
00184 
00185 protected:
00186 
00188   bool get_keyval_feature(colvarparse *cvp,
00189                           std::string const &conf, char const *key,
00190                           int feature_id, bool const &def_value,
00191                           colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal);
00192 
00193 public:
00194 
00201   int enable(int f, bool dry_run = false, bool toplevel = true);
00202 
00205   int disable(int f);
00206 
00210   void free_children_deps();
00211 
00213   void restore_children_deps();
00214 
00217   int decr_ref_count(int f);
00218 
00222   virtual void do_feature_side_effects(int /* id */) {}
00223 
00224   // NOTE that all feature enums should start with f_*_active
00225   enum features_biases {
00227     f_cvb_active,
00229     f_cvb_awake,
00231     f_cvb_step_zero_data,
00233     f_cvb_apply_force,
00235     f_cvb_bypass_ext_lagrangian,
00237     f_cvb_get_total_force,
00239     f_cvb_output_acc_work,
00241     f_cvb_history_dependent,
00243     f_cvb_time_dependent,
00245     f_cvb_scalar_variables,
00247     f_cvb_calc_pmf,
00249     f_cvb_calc_ti_samples,
00251     f_cvb_write_ti_samples,
00253     f_cvb_write_ti_pmf,
00255     f_cvb_scale_biasing_force,
00256     f_cvb_ntot
00257   };
00258 
00259   enum features_colvar {
00261     f_cv_active,
00263     f_cv_awake,
00266     f_cv_gradient,
00269     f_cv_collect_gradient,
00271     f_cv_collect_atom_ids,
00273     f_cv_fdiff_velocity,
00276     f_cv_total_force,
00278     f_cv_total_force_calc,
00280     f_cv_subtract_applied_force,
00282     f_cv_Jacobian,
00285     f_cv_hide_Jacobian,
00289     f_cv_extended_Lagrangian,
00293     f_cv_external,
00295     f_cv_Langevin,
00298     f_cv_output_energy,
00300     f_cv_output_value,
00302     f_cv_output_velocity,
00304     f_cv_output_applied_force,
00306     f_cv_output_total_force,
00308     f_cv_lower_boundary,
00310     f_cv_upper_boundary,
00312     f_cv_hard_lower_boundary,
00314     f_cv_hard_upper_boundary,
00316     f_cv_reflecting_lower_boundary,
00318     f_cv_reflecting_upper_boundary,
00322     f_cv_grid,
00324     f_cv_runave,
00326     f_cv_corrfunc,
00328     f_cv_scripted,
00330     f_cv_custom_function,
00332     f_cv_periodic,
00334     f_cv_single_cvc,
00336     f_cv_scalar,
00337     f_cv_linear,
00338     f_cv_homogeneous,
00340     f_cv_multiple_ts,
00342     f_cv_ntot
00343   };
00344 
00345   enum features_cvc {
00347     f_cvc_active,
00349     f_cvc_scalar,
00351     f_cvc_periodic,
00353     f_cvc_width,
00355     f_cvc_lower_boundary,
00357     f_cvc_upper_boundary,
00359     f_cvc_gradient,
00361     f_cvc_explicit_gradient,
00363     f_cvc_inv_gradient,
00365     f_cvc_Jacobian,
00367     f_cvc_one_site_total_force,
00369     f_cvc_debug_gradient,
00372     f_cvc_pbc_minimum_image,
00374     f_cvc_com_based,
00376     f_cvc_scalable,
00378     f_cvc_scalable_com,
00380     f_cvc_collect_atom_ids,
00382     f_cvc_ntot
00383   };
00384 
00385   enum features_atomgroup {
00386     f_ag_active,
00387     f_ag_center,
00388     f_ag_center_origin,
00389     f_ag_rotate,
00390     f_ag_fitting_group,
00393 //     f_ag_min_msd_fit,
00395     f_ag_explicit_gradient,
00396     f_ag_fit_gradients,
00397     f_ag_atom_forces,
00398     f_ag_scalable,
00399     f_ag_scalable_com,
00401     f_ag_collect_atom_ids,
00402     f_ag_ntot
00403   };
00404 
00406   virtual int init_dependencies() = 0;
00407 
00409   void require_feature_self(int f, int g);
00410 
00412   void exclude_feature_self(int f, int g);
00413 
00415   void require_feature_children(int f, int g);
00416 
00418   void require_feature_alt(int f, int g, int h);
00419 
00421   void require_feature_alt(int f, int g, int h, int i);
00422 
00424   void require_feature_alt(int f, int g, int h, int i, int j);
00425 
00427   void print_state();
00428 
00430   inline void check_enabled(int f, std::string const &reason) const
00431   {
00432     if (! is_enabled(f)) {
00433       cvm::error("Error: "+reason+" requires that the feature \""+
00434                  features()[f]->description+"\" is active.\n", COLVARS_BUG_ERROR);
00435     }
00436   }
00437 
00438 };
00439 
00440 #endif
00441 
00442 

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