OOPSE/libBASS/Globals.hpp

#ifndef __GLOBALS_H__
#define __GLOBALS_H__

#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;}
  
  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:	682
Committed:	Tue Aug 12 17:51:33 2003 UTC (20 years, 11 months ago) by tim
File size:	5575 byte(s)
Log Message:	added harmonical potential to z-constraint method
#	User	Rev	Content
1	mmeineke	377	#ifndef __GLOBALS_H__
2			#define __GLOBALS_H__
3
4			#include <cstdlib>
5	tim	659	#include <vector>
6	mmeineke	377
7			#include "BASS_interface.h"
8			#include "Component.hpp"
9			#include "LinkedCommand.hpp"
10			#include "MakeStamps.hpp"
11	mmeineke	675	#include "ZconStamp.hpp"
12	mmeineke	377
13	tim	659	using namespace std;
14
15	mmeineke	377	class Globals{
16
17			public:
18
19			Globals();
20			~Globals();
21
22			int newComponent( event* the_event );
23			int componentAssign( event* the_event );
24			int componentEnd( event* the_event );
25	mmeineke	675
26			int newZconstraint( event* the_event );
27			int zConstraintAssign( event* the_event );
28			int zConstraintEnd( event* the_event );
29	mmeineke	377
30			int globalAssign( event* the_event );
31			int globalEnd( event* the_event );
32
33			char* getForceField( void ) { return force_field; }
34			int getNComponents( void ) { return n_components; }
35			double getTargetTemp( void ) { return target_temp; }
36	gezelter	465	double getTargetPressure( void ) { return target_pressure; }
37	gezelter	474	double getQmass( void ) { return q_mass; }
38	gezelter	481	double getTauThermostat( void ) { return tau_thermostat; }
39			double getTauBarostat( void ) { return tau_barostat; }
40	mmeineke	377	char* getEnsemble( void ) { return ensemble; }
41			double getDt( void ) { return dt; }
42			double getRunTime( void ) { return run_time; }
43
44	mmeineke	675
45			int getNzConstraints( void ) { return n_zConstraints; }
46	mmeineke	377	char* getInitialConfig( void ) { return initial_config; }
47			char* getFinalConfig( void ) { return final_config; }
48			int getNMol( void ) { return n_mol; }
49			double getDensity( void ) { return density; }
50			double getBox( void ) { return box; }
51			double getBoxX( void ) { return box_x; }
52			double getBoxY( void ) { return box_y; }
53			double getBoxZ( void ) { return box_z; }
54			double getSampleTime( void ) { return sample_time; }
55			double getStatusTime( void ) { return status_time; }
56			double getThermalTime( void ) { return thermal_time; }
57			double getDielectric( void ) { return dielectric; }
58	gezelter	394	double getECR( void) { return ecr; }
59			double getEST( void) { return est; }
60	mmeineke	377	int getTempSet( void ) { return tempSet; }
61			int getPBC( void ) { return usePBC;}
62	gezelter	394	int getUseRF( void ) { return useRF;}
63	mmeineke	377	char* getMixingRule( void) { return mixingRule;}
64	tim	682	double getZconsTime(void) { return zcons_time;}
65			double getZconsTol(void) { return zcons_tol;}
66	mmeineke	377
67			short int haveInitialConfig( void ) { return have_initial_config; }
68			short int haveFinalConfig( void ) { return have_final_config; }
69			short int haveNMol( void ) { return have_n_mol; }
70			short int haveDensity( void ) { return have_density; }
71			short int haveBox( void ) { return have_box; }
72			short int haveBoxX( void ) { return have_box_x; }
73			short int haveBoxY( void ) { return have_box_y; }
74			short int haveBoxZ( void ) { return have_box_z; }
75			short int haveSampleTime( void ) { return have_sample_time; }
76			short int haveStatusTime( void ) { return have_status_time; }
77			short int haveThermalTime( void ) { return have_thermal_time; }
78	gezelter	394	short int haveECR( void ) { return have_ecr; }
79			short int haveEST( void ) { return have_est; }
80	mmeineke	377	short int haveDielectric( void ) { return have_dielectric; }
81			short int haveTempSet( void ) { return have_tempSet; }
82	gezelter	474	short int haveTargetPressure( void ){ return have_target_pressure; }
83			short int haveQmass( void ) { return have_q_mass; }
84	gezelter	481	short int haveTauThermostat( void ) { return have_tau_thermostat;}
85			short int haveTauBarostat( void ) { return have_tau_barostat;}
86	tim	682	short int haveZconstraintTime(void) { return have_zcons_time; }
87	mmeineke	675	short int haveZconstraints( void ) { return have_zConstraints;}
88	tim	682	short int haveZconsTol(void) {return have_zcons_tol;}
89	mmeineke	377
90			/* other accessors */
91			Component** getComponents( void ) { return components; }
92	tim	682	ZconStamp** getZconStamp( void ) { return zConstraints; }
93	mmeineke	377
94			private:
95
96			static const int hash_size = 23;
97			static const int hash_shift = 4;
98			int hash( char* text );
99			void addHash( char* text, int token );
100			LinkedCommand** command_table;
101
102			char* checkMe( void );
103
104			Component* current_component;
105			Component** components; // the array of components
106	mmeineke	675
107			ZconStamp* current_zConstraint;
108			ZconStamp** zConstraints; // the array of zConstraints
109
110	mmeineke	377	char force_field[100];
111			int n_components;
112	mmeineke	675	int n_zConstraints;
113	mmeineke	377	double target_temp;
114	gezelter	465	double target_pressure;
115	mmeineke	377	char ensemble[100];
116			char mixingRule[100];
117			double dt;
118			double run_time;
119			char initial_config[120];
120			char final_config[120];
121			int n_mol;
122			double density;
123			double box;
124			double box_x, box_y, box_z;
125			double sample_time;
126			double status_time;
127			double thermal_time;
128	gezelter	394	double ecr;
129			double est;
130	mmeineke	377	double dielectric;
131			int tempSet;
132			int usePBC;
133	gezelter	394	int useRF;
134	gezelter	474	double q_mass;
135	gezelter	481	double tau_thermostat;
136			double tau_barostat;
137	tim	682	double zcons_time;
138			double zcons_tol;
139	mmeineke	377
140			//required arguments
141			short int have_force_field, have_n_components, have_target_temp;
142	gezelter	465	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
143	mmeineke	377
144			// optional arguments
145			short int have_initial_config, have_final_config, have_n_mol;
146			short int have_density, have_box, have_box_x, have_box_y, have_box_z;
147	gezelter	394	short int have_sample_time, have_status_time, have_ecr, have_dielectric;
148	gezelter	474	short int have_tempSet, have_thermal_time, have_est, have_q_mass;
149	gezelter	481	short int have_tau_thermostat, have_tau_barostat;
150	tim	682	short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;
151	mmeineke	377
152			};
153
154			#endif