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();
  
  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 )   { 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;}
  char* getZconsForcePolicy(void)  { return zconsForcePolicy;}
  int getSeed(void) { return seed;}
  
  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;}
  short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
  short int haveSeed(void) { return have_seed;}
  /* 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;
  char zconsForcePolicy[100];
  int seed;

  //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;
  short int have_zcons_tol, have_seed;   
  short int have_zcons_force_policy;

};

#endif
Revision:	708
Committed:	Wed Aug 20 22:23:34 2003 UTC (21 years ago) by tim
File size:	5916 byte(s)
Log Message:	user can setup seed in bass file now, if he does not specify any value for seed, oopse will take the value of seconds of system time as seed
#	Content
1	#ifndef __GLOBALS_H__
2	#define __GLOBALS_H__
3
4	#include <iostream>
5
6	#include <cstdlib>
7	#include <vector>
8
9	#include "BASS_interface.h"
10	#include "Component.hpp"
11	#include "LinkedCommand.hpp"
12	#include "MakeStamps.hpp"
13	#include "ZconStamp.hpp"
14
15	using namespace std;
16
17	class Globals{
18
19	public:
20
21	Globals();
22	~Globals();
23
24	int newComponent( event* the_event );
25	int componentAssign( event* the_event );
26	int componentEnd( event* the_event );
27
28	int newZconstraint( event* the_event );
29	int zConstraintAssign( event* the_event );
30	int zConstraintEnd( event* the_event );
31
32	int globalAssign( event* the_event );
33	int globalEnd( event* the_event );
34
35	char* getForceField( void ) { return force_field; }
36	int getNComponents( void ) { return n_components; }
37	double getTargetTemp( void ) { return target_temp; }
38	double getTargetPressure( void ) { return target_pressure; }
39	double getQmass( void ) { return q_mass; }
40	double getTauThermostat( void ) { return tau_thermostat; }
41	double getTauBarostat( void ) { return tau_barostat; }
42	char* getEnsemble( void ) { return ensemble; }
43	double getDt( void ) { return dt; }
44	double getRunTime( void ) { return run_time; }
45
46
47	int getNzConstraints( void ) { return n_zConstraints; }
48	char* getInitialConfig( void ) { return initial_config; }
49	char* getFinalConfig( void ) { return final_config; }
50	int getNMol( void ) { return n_mol; }
51	double getDensity( void ) { return density; }
52	double getBox( void ) { return box; }
53	double getBoxX( void ) { return box_x; }
54	double getBoxY( void ) { return box_y; }
55	double getBoxZ( void ) { return box_z; }
56	double getSampleTime( void ) { return sample_time; }
57	double getStatusTime( void ) { return status_time; }
58	double getThermalTime( void ) { return thermal_time; }
59	double getDielectric( void ) { return dielectric; }
60	double getECR( void) { return ecr; }
61	double getEST( void) { return est; }
62	int getTempSet( void ) { return tempSet; }
63	int getPBC( void ) { return usePBC;}
64	int getUseRF( void ) { return useRF;}
65	char* getMixingRule( void) { return mixingRule;}
66	double getZconsTime(void) { return zcons_time;}
67	double getZconsTol(void) { return zcons_tol;}
68	char* getZconsForcePolicy(void) { return zconsForcePolicy;}
69	int getSeed(void) { return seed;}
70
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	short int haveECR( void ) { return have_ecr; }
83	short int haveEST( void ) { return have_est; }
84	short int haveDielectric( void ) { return have_dielectric; }
85	short int haveTempSet( void ) { return have_tempSet; }
86	short int haveTargetPressure( void ){ return have_target_pressure; }
87	short int haveQmass( void ) { return have_q_mass; }
88	short int haveTauThermostat( void ) { return have_tau_thermostat;}
89	short int haveTauBarostat( void ) { return have_tau_barostat;}
90	short int haveZconstraintTime(void) { return have_zcons_time; }
91	short int haveZconstraints( void ) { return have_zConstraints;}
92	short int haveZconsTol(void) {return have_zcons_tol;}
93	short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
94	short int haveSeed(void) { return have_seed;}
95	/* other accessors */
96	Component** getComponents( void ) { return components; }
97	ZconStamp** getZconStamp( void ) { return zConstraints; }
98
99	private:
100
101	static const int hash_size = 23;
102	static const int hash_shift = 4;
103	int hash( char* text );
104	void addHash( char* text, int token );
105	LinkedCommand** command_table;
106
107	char* checkMe( void );
108
109	Component* current_component;
110	Component** components; // the array of components
111
112	ZconStamp* current_zConstraint;
113	ZconStamp** zConstraints; // the array of zConstraints
114
115	char force_field[100];
116	int n_components;
117	int n_zConstraints;
118	double target_temp;
119	double target_pressure;
120	char ensemble[100];
121	char mixingRule[100];
122	double dt;
123	double run_time;
124	char initial_config[120];
125	char final_config[120];
126	int n_mol;
127	double density;
128	double box;
129	double box_x, box_y, box_z;
130	double sample_time;
131	double status_time;
132	double thermal_time;
133	double ecr;
134	double est;
135	double dielectric;
136	int tempSet;
137	int usePBC;
138	int useRF;
139	double q_mass;
140	double tau_thermostat;
141	double tau_barostat;
142	double zcons_time;
143	double zcons_tol;
144	char zconsForcePolicy[100];
145	int seed;
146
147	//required arguments
148	short int have_force_field, have_n_components, have_target_temp;
149	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
150
151	// optional arguments
152	short int have_initial_config, have_final_config, have_n_mol;
153	short int have_density, have_box, have_box_x, have_box_y, have_box_z;
154	short int have_sample_time, have_status_time, have_ecr, have_dielectric;
155	short int have_tempSet, have_thermal_time, have_est, have_q_mass;
156	short int have_tau_thermostat, have_tau_barostat;
157	short int have_zcons_time, have_zConstraints, have_n_zConstraints;
158	short int have_zcons_tol, have_seed;
159	short int have_zcons_force_policy;
160
161	};
162
163	#endif