OOPSE/libBASS/Globals.hpp

#ifndef __GLOBALS_H__
#define __GLOBALS_H__

#include <iostream>

#include <stdlib.h>
#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 getResetTime( void )      { return resetTime; }
  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    getUseInitTime( void )         { return useInitTime; }
  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 haveResetTime( void )     { return have_reset_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:
  
  int hash_size;
  int hash_shift;
  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 resetTime;
  double thermal_time;
  double ecr;
  double est;
  double dielectric;
  int tempSet;
  int useInitTime;
  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, have_reset_time;

};

#endif
Revision:	828
Committed:	Tue Oct 28 16:03:06 2003 UTC (20 years, 8 months ago) by gezelter
File size:	6125 byte(s)
Log Message:	replace c++ header stuff with more portable c header stuff Also, mod file fixes and portability changes
#	Content
1	#ifndef __GLOBALS_H__
2	#define __GLOBALS_H__
3
4	#include <iostream>
5
6	#include <stdlib.h>
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 getResetTime( void ) { return resetTime; }
59	double getThermalTime( void ) { return thermal_time; }
60	double getDielectric( void ) { return dielectric; }
61	double getECR( void) { return ecr; }
62	double getEST( void) { return est; }
63	int getTempSet( void ) { return tempSet; }
64	int getUseInitTime( void ) { return useInitTime; }
65	int getPBC( void ) { return usePBC;}
66	int getUseRF( void ) { return useRF;}
67	char* getMixingRule( void) { return mixingRule;}
68	double getZconsTime(void) { return zcons_time;}
69	double getZconsTol(void) { return zcons_tol;}
70	char* getZconsForcePolicy(void) { return zconsForcePolicy;}
71	int getSeed(void) { return seed;}
72
73	short int haveInitialConfig( void ) { return have_initial_config; }
74	short int haveFinalConfig( void ) { return have_final_config; }
75	short int haveNMol( void ) { return have_n_mol; }
76	short int haveDensity( void ) { return have_density; }
77	short int haveBox( void ) { return have_box; }
78	short int haveBoxX( void ) { return have_box_x; }
79	short int haveBoxY( void ) { return have_box_y; }
80	short int haveBoxZ( void ) { return have_box_z; }
81	short int haveSampleTime( void ) { return have_sample_time; }
82	short int haveResetTime( void ) { return have_reset_time; }
83	short int haveStatusTime( void ) { return have_status_time; }
84	short int haveThermalTime( void ) { return have_thermal_time; }
85	short int haveECR( void ) { return have_ecr; }
86	short int haveEST( void ) { return have_est; }
87	short int haveDielectric( void ) { return have_dielectric; }
88	short int haveTempSet( void ) { return have_tempSet; }
89	short int haveTargetPressure( void ){ return have_target_pressure; }
90	short int haveQmass( void ) { return have_q_mass; }
91	short int haveTauThermostat( void ) { return have_tau_thermostat;}
92	short int haveTauBarostat( void ) { return have_tau_barostat;}
93	short int haveZconstraintTime(void) { return have_zcons_time; }
94	short int haveZconstraints( void ) { return have_zConstraints;}
95	short int haveZconsTol(void) {return have_zcons_tol;}
96	short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
97	short int haveSeed(void) { return have_seed;}
98	/* other accessors */
99	Component** getComponents( void ) { return components; }
100	ZconStamp** getZconStamp( void ) { return zConstraints; }
101
102	private:
103
104	int hash_size;
105	int hash_shift;
106	int hash( char* text );
107	void addHash( char* text, int token );
108	LinkedCommand** command_table;
109
110	char* checkMe( void );
111
112	Component* current_component;
113	Component** components; // the array of components
114
115	ZconStamp* current_zConstraint;
116	ZconStamp** zConstraints; // the array of zConstraints
117
118	char force_field[100];
119	int n_components;
120	int n_zConstraints;
121	double target_temp;
122	double target_pressure;
123	char ensemble[100];
124	char mixingRule[100];
125	double dt;
126	double run_time;
127	char initial_config[120];
128	char final_config[120];
129	int n_mol;
130	double density;
131	double box;
132	double box_x, box_y, box_z;
133	double sample_time;
134	double status_time;
135	double resetTime;
136	double thermal_time;
137	double ecr;
138	double est;
139	double dielectric;
140	int tempSet;
141	int useInitTime;
142	int usePBC;
143	int useRF;
144	double q_mass;
145	double tau_thermostat;
146	double tau_barostat;
147	double zcons_time;
148	double zcons_tol;
149	char zconsForcePolicy[100];
150	int seed;
151
152	//required arguments
153	short int have_force_field, have_n_components, have_target_temp;
154	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
155
156	// optional arguments
157	short int have_initial_config, have_final_config, have_n_mol;
158	short int have_density, have_box, have_box_x, have_box_y, have_box_z;
159	short int have_sample_time, have_status_time, have_ecr, have_dielectric;
160	short int have_tempSet, have_thermal_time, have_est, have_q_mass;
161	short int have_tau_thermostat, have_tau_barostat;
162	short int have_zcons_time, have_zConstraints, have_n_zConstraints;
163	short int have_zcons_tol, have_seed;
164	short int have_zcons_force_policy, have_reset_time;
165
166	};
167
168	#endif