OOPSE/libBASS/Globals.hpp

#ifndef __GLOBALS_H__
#define __GLOBALS_H__

#include <iostream>

#include <cstdlib>
#include <vector>

#include "BASS_interface.h"
#include "Component.hpp"
#include "LinkedCommand.hpp"
#include "MakeStamps.hpp"
#include "ZconStamp.hpp"

using namespace std;

class Globals{
  
public:
  
  Globals();
  ~Globals();

  void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; }
  
  int newComponent( event* the_event );
  int componentAssign( event* the_event );
  int componentEnd( event* the_event );

  int newZconstraint( event* the_event );
  int zConstraintAssign( event* the_event );
  int zConstraintEnd( event* the_event );
  
  int globalAssign( event* the_event );
  int globalEnd( event* the_event );
  
  char*  getForceField( void )      { return force_field; }
  int    getNComponents( void )     { return n_components; }
  double getTargetTemp( void )      { return target_temp; }
  double getTargetPressure( void )  { return target_pressure; }
  double getQmass( void )           { return q_mass; }
  double getTauThermostat( void )   { return tau_thermostat; }
  double getTauBarostat( void )     { return tau_barostat; }
  char*  getEnsemble( void )        { return ensemble; }
  double getDt( void )              { return dt; }
  double getRunTime( void )         { return run_time; }
  

  int    getNzConstraints( void )   { return n_zConstraints; }
  char*  getInitialConfig( void )   { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
  char*  getFinalConfig( void )     { return final_config; }
  int    getNMol( void )            { return n_mol; }
  double getDensity( void )         { return density; }
  double getBox( void )             { return box; }
  double getBoxX( void )            { return box_x; }
  double getBoxY( void )            { return box_y; }
  double getBoxZ( void )            { return box_z; }
  double getSampleTime( void )      { return sample_time; }
  double getStatusTime( void )      { return status_time; }
  double getThermalTime( void )     { return thermal_time; }
  double getDielectric( void )      { return dielectric; }
  double getECR( void)              { return ecr; }
  double getEST( void)              { return est; }
  int    getTempSet( void )         { return tempSet; }
  int    getPBC( void )             { return usePBC;}
  int    getUseRF( void )           { return useRF;}
  char*  getMixingRule( void)       { return mixingRule;}
  double getZconsTime(void)         { return zcons_time;}
  double getZconsTol(void)    { return zcons_tol;}
  
  short int haveInitialConfig( void ) { return have_initial_config; }
  short int haveFinalConfig( void )   { return have_final_config; }
  short int haveNMol( void )          { return have_n_mol; }
  short int haveDensity( void )       { return have_density; }
  short int haveBox( void )           { return have_box; }
  short int haveBoxX( void )          { return have_box_x; }
  short int haveBoxY( void )          { return have_box_y; }
  short int haveBoxZ( void )          { return have_box_z; }
  short int haveSampleTime( void )    { return have_sample_time; }
  short int haveStatusTime( void )    { return have_status_time; }
  short int haveThermalTime( void )   { return have_thermal_time; }
  short int haveECR( void )           { return have_ecr; }
  short int haveEST( void )           { return have_est; }
  short int haveDielectric( void )    { return have_dielectric; }
  short int haveTempSet( void )       { return have_tempSet; }
  short int haveTargetPressure( void ){ return have_target_pressure; }
  short int haveQmass( void )         { return have_q_mass; }
  short int haveTauThermostat( void ) { return have_tau_thermostat;}
  short int haveTauBarostat( void )   { return have_tau_barostat;}
  short int haveZconstraintTime(void) { return have_zcons_time; }
  short int haveZconstraints( void )  { return have_zConstraints;}
  short int haveZconsTol(void) {return have_zcons_tol;}
  
  /* other accessors */
  Component** getComponents( void ) { return components; }
  ZconStamp** getZconStamp( void ) { return zConstraints; }
  
private:
  
  static const int hash_size = 23;
  static const int hash_shift = 4;
  int hash( char* text );
  void addHash( char* text, int token );
  LinkedCommand** command_table;
  
  char* checkMe( void );
  
  Component* current_component;
  Component** components; // the array of components

  ZconStamp* current_zConstraint;
  ZconStamp** zConstraints; // the array of zConstraints

  char force_field[100];
  int n_components;
  int n_zConstraints;
  double target_temp;
  double target_pressure;
  char ensemble[100];
  char mixingRule[100];
  double dt;
  double run_time;
  char initial_config[120];
  char final_config[120];
  int n_mol;
  double density;
  double box;
  double box_x, box_y, box_z;
  double sample_time;
  double status_time;
  double thermal_time;
  double ecr;
  double est;
  double dielectric;
  int tempSet;
  int usePBC;
  int useRF;
  double q_mass;
  double tau_thermostat;
  double tau_barostat;
  double zcons_time;    
  double zcons_tol;

  //required arguments
  short int have_force_field, have_n_components, have_target_temp;
  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
  
  // optional arguments
  short int have_initial_config, have_final_config, have_n_mol;
  short int have_density, have_box, have_box_x, have_box_y, have_box_z;
  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
  short int have_tau_thermostat, have_tau_barostat;
  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;   

};

#endif
Revision:	689
Committed:	Tue Aug 12 19:56:49 2003 UTC (20 years, 11 months ago) by tim
File size:	5738 byte(s)
Log Message:	debugging globals
#	User	Rev	Content
1	mmeineke	377	#ifndef __GLOBALS_H__
2			#define __GLOBALS_H__
3
4	tim	689	#include <iostream>
5
6	mmeineke	377	#include <cstdlib>
7	tim	659	#include <vector>
8	mmeineke	377
9			#include "BASS_interface.h"
10			#include "Component.hpp"
11			#include "LinkedCommand.hpp"
12			#include "MakeStamps.hpp"
13	mmeineke	675	#include "ZconStamp.hpp"
14	mmeineke	377
15	tim	659	using namespace std;
16
17	mmeineke	377	class Globals{
18
19			public:
20
21			Globals();
22			~Globals();
23	tim	689
24			void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; }
25	mmeineke	377
26			int newComponent( event* the_event );
27			int componentAssign( event* the_event );
28			int componentEnd( event* the_event );
29	mmeineke	675
30			int newZconstraint( event* the_event );
31			int zConstraintAssign( event* the_event );
32			int zConstraintEnd( event* the_event );
33	mmeineke	377
34			int globalAssign( event* the_event );
35			int globalEnd( event* the_event );
36
37			char* getForceField( void ) { return force_field; }
38			int getNComponents( void ) { return n_components; }
39			double getTargetTemp( void ) { return target_temp; }
40	gezelter	465	double getTargetPressure( void ) { return target_pressure; }
41	gezelter	474	double getQmass( void ) { return q_mass; }
42	gezelter	481	double getTauThermostat( void ) { return tau_thermostat; }
43			double getTauBarostat( void ) { return tau_barostat; }
44	mmeineke	377	char* getEnsemble( void ) { return ensemble; }
45			double getDt( void ) { return dt; }
46			double getRunTime( void ) { return run_time; }
47
48	mmeineke	675
49			int getNzConstraints( void ) { return n_zConstraints; }
50	tim	689	char* getInitialConfig( void ) { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
51	mmeineke	377	char* getFinalConfig( void ) { return final_config; }
52			int getNMol( void ) { return n_mol; }
53			double getDensity( void ) { return density; }
54			double getBox( void ) { return box; }
55			double getBoxX( void ) { return box_x; }
56			double getBoxY( void ) { return box_y; }
57			double getBoxZ( void ) { return box_z; }
58			double getSampleTime( void ) { return sample_time; }
59			double getStatusTime( void ) { return status_time; }
60			double getThermalTime( void ) { return thermal_time; }
61			double getDielectric( void ) { return dielectric; }
62	gezelter	394	double getECR( void) { return ecr; }
63			double getEST( void) { return est; }
64	mmeineke	377	int getTempSet( void ) { return tempSet; }
65			int getPBC( void ) { return usePBC;}
66	gezelter	394	int getUseRF( void ) { return useRF;}
67	mmeineke	377	char* getMixingRule( void) { return mixingRule;}
68	tim	682	double getZconsTime(void) { return zcons_time;}
69			double getZconsTol(void) { return zcons_tol;}
70	mmeineke	377
71			short int haveInitialConfig( void ) { return have_initial_config; }
72			short int haveFinalConfig( void ) { return have_final_config; }
73			short int haveNMol( void ) { return have_n_mol; }
74			short int haveDensity( void ) { return have_density; }
75			short int haveBox( void ) { return have_box; }
76			short int haveBoxX( void ) { return have_box_x; }
77			short int haveBoxY( void ) { return have_box_y; }
78			short int haveBoxZ( void ) { return have_box_z; }
79			short int haveSampleTime( void ) { return have_sample_time; }
80			short int haveStatusTime( void ) { return have_status_time; }
81			short int haveThermalTime( void ) { return have_thermal_time; }
82	gezelter	394	short int haveECR( void ) { return have_ecr; }
83			short int haveEST( void ) { return have_est; }
84	mmeineke	377	short int haveDielectric( void ) { return have_dielectric; }
85			short int haveTempSet( void ) { return have_tempSet; }
86	gezelter	474	short int haveTargetPressure( void ){ return have_target_pressure; }
87			short int haveQmass( void ) { return have_q_mass; }
88	gezelter	481	short int haveTauThermostat( void ) { return have_tau_thermostat;}
89			short int haveTauBarostat( void ) { return have_tau_barostat;}
90	tim	682	short int haveZconstraintTime(void) { return have_zcons_time; }
91	mmeineke	675	short int haveZconstraints( void ) { return have_zConstraints;}
92	tim	682	short int haveZconsTol(void) {return have_zcons_tol;}
93	mmeineke	377
94			/* other accessors */
95			Component** getComponents( void ) { return components; }
96	tim	682	ZconStamp** getZconStamp( void ) { return zConstraints; }
97	mmeineke	377
98			private:
99
100			static const int hash_size = 23;
101			static const int hash_shift = 4;
102			int hash( char* text );
103			void addHash( char* text, int token );
104			LinkedCommand** command_table;
105
106			char* checkMe( void );
107
108			Component* current_component;
109			Component** components; // the array of components
110	mmeineke	675
111			ZconStamp* current_zConstraint;
112			ZconStamp** zConstraints; // the array of zConstraints
113
114	mmeineke	377	char force_field[100];
115			int n_components;
116	mmeineke	675	int n_zConstraints;
117	mmeineke	377	double target_temp;
118	gezelter	465	double target_pressure;
119	mmeineke	377	char ensemble[100];
120			char mixingRule[100];
121			double dt;
122			double run_time;
123			char initial_config[120];
124			char final_config[120];
125			int n_mol;
126			double density;
127			double box;
128			double box_x, box_y, box_z;
129			double sample_time;
130			double status_time;
131			double thermal_time;
132	gezelter	394	double ecr;
133			double est;
134	mmeineke	377	double dielectric;
135			int tempSet;
136			int usePBC;
137	gezelter	394	int useRF;
138	gezelter	474	double q_mass;
139	gezelter	481	double tau_thermostat;
140			double tau_barostat;
141	tim	682	double zcons_time;
142			double zcons_tol;
143	mmeineke	377
144			//required arguments
145			short int have_force_field, have_n_components, have_target_temp;
146	gezelter	465	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
147	mmeineke	377
148			// optional arguments
149			short int have_initial_config, have_final_config, have_n_mol;
150			short int have_density, have_box, have_box_x, have_box_y, have_box_z;
151	gezelter	394	short int have_sample_time, have_status_time, have_ecr, have_dielectric;
152	gezelter	474	short int have_tempSet, have_thermal_time, have_est, have_q_mass;
153	gezelter	481	short int have_tau_thermostat, have_tau_barostat;
154	tim	682	short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;
155	mmeineke	377
156			};
157
158			#endif