OOPSE/libBASS/Globals.hpp

#ifndef __GLOBALS_H__
#define __GLOBALS_H__

#include <cstdlib>

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

class Globals{
  
public:
  
  Globals();
  ~Globals();
  
  int newComponent( event* the_event );
  int componentAssign( event* the_event );
  int componentStartIndex( event* the_event );
  int componentEnd( 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; }
  
  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;}
  
  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;}
  
  /* other accessors */
  Component** getComponents( void ) { return components; }
  
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
  char force_field[100];
  int n_components;
  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;

  //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;
  

};

#endif
Revision:	481
Committed:	Tue Apr 8 21:35:49 2003 UTC (21 years, 3 months ago) by gezelter
File size:	4763 byte(s)
Log Message:	Fixes for NPT / NVT
#	User	Rev	Content
1	mmeineke	377	#ifndef __GLOBALS_H__
2			#define __GLOBALS_H__
3
4			#include <cstdlib>
5
6			#include "BASS_interface.h"
7			#include "Component.hpp"
8			#include "LinkedCommand.hpp"
9			#include "MakeStamps.hpp"
10
11			class Globals{
12
13			public:
14
15			Globals();
16			~Globals();
17
18			int newComponent( event* the_event );
19			int componentAssign( event* the_event );
20			int componentStartIndex( event* the_event );
21			int componentEnd( event* the_event );
22
23			int globalAssign( event* the_event );
24			int globalEnd( event* the_event );
25
26			char* getForceField( void ) { return force_field; }
27			int getNComponents( void ) { return n_components; }
28			double getTargetTemp( void ) { return target_temp; }
29	gezelter	465	double getTargetPressure( void ) { return target_pressure; }
30	gezelter	474	double getQmass( void ) { return q_mass; }
31	gezelter	481	double getTauThermostat( void ) { return tau_thermostat; }
32			double getTauBarostat( void ) { return tau_barostat; }
33	mmeineke	377	char* getEnsemble( void ) { return ensemble; }
34			double getDt( void ) { return dt; }
35			double getRunTime( void ) { return run_time; }
36
37			char* getInitialConfig( void ) { return initial_config; }
38			char* getFinalConfig( void ) { return final_config; }
39			int getNMol( void ) { return n_mol; }
40			double getDensity( void ) { return density; }
41			double getBox( void ) { return box; }
42			double getBoxX( void ) { return box_x; }
43			double getBoxY( void ) { return box_y; }
44			double getBoxZ( void ) { return box_z; }
45			double getSampleTime( void ) { return sample_time; }
46			double getStatusTime( void ) { return status_time; }
47			double getThermalTime( void ) { return thermal_time; }
48			double getDielectric( void ) { return dielectric; }
49	gezelter	394	double getECR( void) { return ecr; }
50			double getEST( void) { return est; }
51	mmeineke	377	int getTempSet( void ) { return tempSet; }
52			int getPBC( void ) { return usePBC;}
53	gezelter	394	int getUseRF( void ) { return useRF;}
54	mmeineke	377	char* getMixingRule( void) { return mixingRule;}
55
56			short int haveInitialConfig( void ) { return have_initial_config; }
57			short int haveFinalConfig( void ) { return have_final_config; }
58			short int haveNMol( void ) { return have_n_mol; }
59			short int haveDensity( void ) { return have_density; }
60			short int haveBox( void ) { return have_box; }
61			short int haveBoxX( void ) { return have_box_x; }
62			short int haveBoxY( void ) { return have_box_y; }
63			short int haveBoxZ( void ) { return have_box_z; }
64			short int haveSampleTime( void ) { return have_sample_time; }
65			short int haveStatusTime( void ) { return have_status_time; }
66			short int haveThermalTime( void ) { return have_thermal_time; }
67	gezelter	394	short int haveECR( void ) { return have_ecr; }
68			short int haveEST( void ) { return have_est; }
69	mmeineke	377	short int haveDielectric( void ) { return have_dielectric; }
70			short int haveTempSet( void ) { return have_tempSet; }
71	gezelter	474	short int haveTargetPressure( void ){ return have_target_pressure; }
72			short int haveQmass( void ) { return have_q_mass; }
73	gezelter	481	short int haveTauThermostat( void ) { return have_tau_thermostat;}
74			short int haveTauBarostat( void ) { return have_tau_barostat;}
75	mmeineke	377
76			/* other accessors */
77			Component** getComponents( void ) { return components; }
78
79			private:
80
81			static const int hash_size = 23;
82			static const int hash_shift = 4;
83			int hash( char* text );
84			void addHash( char* text, int token );
85			LinkedCommand** command_table;
86
87			char* checkMe( void );
88
89			Component* current_component;
90			Component** components; // the array of components
91			char force_field[100];
92			int n_components;
93			double target_temp;
94	gezelter	465	double target_pressure;
95	mmeineke	377	char ensemble[100];
96			char mixingRule[100];
97			double dt;
98			double run_time;
99			char initial_config[120];
100			char final_config[120];
101			int n_mol;
102			double density;
103			double box;
104			double box_x, box_y, box_z;
105			double sample_time;
106			double status_time;
107			double thermal_time;
108	gezelter	394	double ecr;
109			double est;
110	mmeineke	377	double dielectric;
111			int tempSet;
112			int usePBC;
113	gezelter	394	int useRF;
114	gezelter	474	double q_mass;
115	gezelter	481	double tau_thermostat;
116			double tau_barostat;
117	mmeineke	377
118			//required arguments
119			short int have_force_field, have_n_components, have_target_temp;
120	gezelter	465	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
121	mmeineke	377
122			// optional arguments
123			short int have_initial_config, have_final_config, have_n_mol;
124			short int have_density, have_box, have_box_x, have_box_y, have_box_z;
125	gezelter	394	short int have_sample_time, have_status_time, have_ecr, have_dielectric;
126	gezelter	474	short int have_tempSet, have_thermal_time, have_est, have_q_mass;
127	gezelter	481	short int have_tau_thermostat, have_tau_barostat;
128	mmeineke	377
129
130			};
131
132			#endif