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 getRcut( void )            { return rcut; }
  double getRsw( void )             { return rsw; }
  int    getTempSet( void )         { return tempSet; }
  int    getUseInitTime( void )     { return useInitTime; }
  int    getUseInitXSstate( void )  { return useInitXSstate; }
  double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
  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; }
  double getZconsGap(void)          { return zcons_gap; }
  double getZconsFixtime(void)      { return zcons_fixtime; }
  int    getZconsUsingSMD(void)     { return zcons_using_smd; }
  int    getSeed(void)              { return seed; }
  char*  getMinimizer(void)         { return minimizer_name; }
  int    getMinMaxIter(void)        { return minimizer_maxiteration; }
  int    getMinWriteFrq(void)       { return minimizer_writefrq; }
  double getMinStepSize(void)       { return minimizer_stepsize; }
  double getMinFTol(void)           { return minimizer_ftol; }
  double getMinGTol(void)           { return minimizer_gtol; }
  double getMinLSTol(void)          { return minimizer_ls_tol; }
  int    getMinLSMaxIter(void)      { return minimizer_ls_maxiteration; }
  int    getUseSolidThermInt(void)  { return useSolidThermInt; }
  double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
  double getThermIntK(void)         { return thermodynamic_integration_k; }

  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 haveRcut( void )          { return have_rcut; }
  short int haveRsw( void )           { return have_rsw; }
  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 haveZConsGap(void)        { return have_zcons_gap; }
  short int haveZConsFixTime(void)    { return have_zcons_fixtime; }
  short int haveZConsUsingSMD(void)   { return have_zcons_using_smd; }  
  short int haveSeed(void)            { return have_seed; }
  short int haveMinimizer(void)       { return have_minimizer; }
  short int haveMinMaxIter(void)      { return have_minimizer_maxiteration; }
  short int haveMinWriteFrq(void)     { return have_minimizer_writefrq; }
  short int haveMinStepSize(void)     { return have_minimizer_stepsize; }
  short int haveMinFTol(void)         { return have_minimizer_ftol; }
  short int haveMinGTol(void)         { return have_minimizer_gtol; }
  short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
  short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
  short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }

  /* 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 orthoBoxTolerance;
  double thermal_time;
  double rcut;
  double rsw;
  double dielectric;
  int tempSet;
  int useInitTime;
  int useInitXSstate;
  int usePBC;
  int useRF;
  double q_mass;
  double tau_thermostat;
  double tau_barostat;
  double zcons_time;    
  double zcons_tol;
  char zconsForcePolicy[100];
  double zcons_gap;
  double zcons_fixtime;
  int zcons_using_smd;
  
  int seed;
  char minimizer_name[100];
  int minimizer_maxiteration;
  int minimizer_writefrq;
  double minimizer_stepsize;
  double minimizer_ftol;
  double minimizer_gtol;
  double minimizer_ls_tol;
  int minimizer_ls_maxiteration;
  int useSolidThermInt;
  double thermodynamic_integration_lambda;
  double thermodynamic_integration_k;

  //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_rcut, have_dielectric;
  short int have_tempSet, have_thermal_time, have_rsw, 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;
  short int have_zcons_gap, have_zcons_fixtime;
  short int have_zcons_using_smd;
  short int have_minimizer, have_minimizer_maxiteration;
  short int have_minimizer_writefrq, have_minimizer_stepsize;
  short int have_minimizer_ftol, have_minimizer_gtol;
  short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
  short int have_thermodynamic_integration_lambda;
  short int have_thermodynamic_integration_k;
};

#endif
Revision:	1209
Committed:	Tue Jun 1 14:21:06 2004 UTC (20 years, 3 months ago) by chrisfen
File size:	9074 byte(s)
Log Message:	Paving the way for separate solid and liquid thermodynamic integration routines
#	User	Rev	Content
1	mmeineke	377	#ifndef __GLOBALS_H__
2			#define __GLOBALS_H__
3
4	tim	689	#include <iostream>
5
6	gezelter	828	#include <stdlib.h>
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	693
24	mmeineke	377	int newComponent( event* the_event );
25			int componentAssign( event* the_event );
26			int componentEnd( event* the_event );
27	mmeineke	675
28			int newZconstraint( event* the_event );
29			int zConstraintAssign( event* the_event );
30			int zConstraintEnd( event* the_event );
31	mmeineke	377
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	gezelter	465	double getTargetPressure( void ) { return target_pressure; }
39	gezelter	474	double getQmass( void ) { return q_mass; }
40	gezelter	481	double getTauThermostat( void ) { return tau_thermostat; }
41			double getTauBarostat( void ) { return tau_barostat; }
42	mmeineke	377	char* getEnsemble( void ) { return ensemble; }
43			double getDt( void ) { return dt; }
44			double getRunTime( void ) { return run_time; }
45	gezelter	1153
46	mmeineke	675	int getNzConstraints( void ) { return n_zConstraints; }
47	mmeineke	690	char* getInitialConfig( void ) { return initial_config; }
48	mmeineke	377	char* getFinalConfig( void ) { return final_config; }
49			int getNMol( void ) { return n_mol; }
50			double getDensity( void ) { return density; }
51			double getBox( void ) { return box; }
52			double getBoxX( void ) { return box_x; }
53			double getBoxY( void ) { return box_y; }
54			double getBoxZ( void ) { return box_z; }
55			double getSampleTime( void ) { return sample_time; }
56			double getStatusTime( void ) { return status_time; }
57	mmeineke	855	double getResetTime( void ) { return resetTime; }
58	mmeineke	377	double getThermalTime( void ) { return thermal_time; }
59			double getDielectric( void ) { return dielectric; }
60	gezelter	1153	double getRcut( void ) { return rcut; }
61			double getRsw( void ) { return rsw; }
62	mmeineke	377	int getTempSet( void ) { return tempSet; }
63	mmeineke	855	int getUseInitTime( void ) { return useInitTime; }
64	gezelter	1153	int getUseInitXSstate( void ) { return useInitXSstate; }
65	mmeineke	855	double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
66	gezelter	1153	int getPBC( void ) { return usePBC; }
67			int getUseRF( void ) { return useRF; }
68			char* getMixingRule( void) { return mixingRule; }
69			double getZconsTime(void) { return zcons_time; }
70			double getZconsTol(void) { return zcons_tol; }
71			char* getZconsForcePolicy(void) { return zconsForcePolicy; }
72			double getZconsGap(void) { return zcons_gap; }
73			double getZconsFixtime(void) { return zcons_fixtime; }
74			int getZconsUsingSMD(void) { return zcons_using_smd; }
75			int getSeed(void) { return seed; }
76			char* getMinimizer(void) { return minimizer_name; }
77			int getMinMaxIter(void) { return minimizer_maxiteration; }
78			int getMinWriteFrq(void) { return minimizer_writefrq; }
79			double getMinStepSize(void) { return minimizer_stepsize; }
80			double getMinFTol(void) { return minimizer_ftol; }
81			double getMinGTol(void) { return minimizer_gtol; }
82			double getMinLSTol(void) { return minimizer_ls_tol; }
83			int getMinLSMaxIter(void) { return minimizer_ls_maxiteration; }
84	chrisfen	1209	int getUseSolidThermInt(void) { return useSolidThermInt; }
85	chrisfen	1188	double getThermIntLambda(void) { return thermodynamic_integration_lambda; }
86			double getThermIntK(void) { return thermodynamic_integration_k; }
87	tim	1031
88	mmeineke	377	short int haveInitialConfig( void ) { return have_initial_config; }
89			short int haveFinalConfig( void ) { return have_final_config; }
90			short int haveNMol( void ) { return have_n_mol; }
91			short int haveDensity( void ) { return have_density; }
92			short int haveBox( void ) { return have_box; }
93			short int haveBoxX( void ) { return have_box_x; }
94			short int haveBoxY( void ) { return have_box_y; }
95			short int haveBoxZ( void ) { return have_box_z; }
96			short int haveSampleTime( void ) { return have_sample_time; }
97	mmeineke	745	short int haveResetTime( void ) { return have_reset_time; }
98	mmeineke	377	short int haveStatusTime( void ) { return have_status_time; }
99			short int haveThermalTime( void ) { return have_thermal_time; }
100	gezelter	1153	short int haveRcut( void ) { return have_rcut; }
101			short int haveRsw( void ) { return have_rsw; }
102	mmeineke	377	short int haveDielectric( void ) { return have_dielectric; }
103			short int haveTempSet( void ) { return have_tempSet; }
104	gezelter	474	short int haveTargetPressure( void ){ return have_target_pressure; }
105			short int haveQmass( void ) { return have_q_mass; }
106	gezelter	1153	short int haveTauThermostat( void ) { return have_tau_thermostat; }
107			short int haveTauBarostat( void ) { return have_tau_barostat; }
108	tim	682	short int haveZconstraintTime(void) { return have_zcons_time; }
109	gezelter	1153	short int haveZconstraints( void ) { return have_zConstraints; }
110			short int haveZconsTol(void) { return have_zcons_tol; }
111			short int haveZconsForcePolicy(void){ return have_zcons_force_policy; }
112			short int haveZConsGap(void) { return have_zcons_gap; }
113			short int haveZConsFixTime(void) { return have_zcons_fixtime; }
114			short int haveZConsUsingSMD(void) { return have_zcons_using_smd; }
115			short int haveSeed(void) { return have_seed; }
116			short int haveMinimizer(void) { return have_minimizer; }
117			short int haveMinMaxIter(void) { return have_minimizer_maxiteration; }
118			short int haveMinWriteFrq(void) { return have_minimizer_writefrq; }
119			short int haveMinStepSize(void) { return have_minimizer_stepsize; }
120			short int haveMinFTol(void) { return have_minimizer_ftol; }
121			short int haveMinGTol(void) { return have_minimizer_gtol; }
122			short int haveMinLSTol(void) { return have_minimizer_ls_tol; }
123			short int haveMinLSMaxIter(void) { return have_minimizer_ls_maxiteration;}
124	chrisfen	1188	short int haveThermIntLambda(void) { return have_thermodynamic_integration_lambda; }
125			short int haveThermIntK(void) { return have_thermodynamic_integration_k; }
126	gezelter	1137
127	mmeineke	377	/* other accessors */
128	mmeineke	855	Component** getComponents( void ) { return components; }
129			ZconStamp** getZconStamp( void ) { return zConstraints; }
130	mmeineke	377
131			private:
132
133	gezelter	747	int hash_size;
134			int hash_shift;
135	mmeineke	377	int hash( char* text );
136			void addHash( char* text, int token );
137			LinkedCommand** command_table;
138
139			char* checkMe( void );
140
141			Component* current_component;
142			Component** components; // the array of components
143	mmeineke	675
144			ZconStamp* current_zConstraint;
145			ZconStamp** zConstraints; // the array of zConstraints
146
147	mmeineke	377	char force_field[100];
148			int n_components;
149	mmeineke	675	int n_zConstraints;
150	mmeineke	377	double target_temp;
151	gezelter	465	double target_pressure;
152	mmeineke	377	char ensemble[100];
153			char mixingRule[100];
154			double dt;
155			double run_time;
156			char initial_config[120];
157			char final_config[120];
158			int n_mol;
159			double density;
160			double box;
161			double box_x, box_y, box_z;
162			double sample_time;
163			double status_time;
164	mmeineke	745	double resetTime;
165	mmeineke	855	double orthoBoxTolerance;
166	mmeineke	377	double thermal_time;
167	gezelter	1153	double rcut;
168			double rsw;
169	mmeineke	377	double dielectric;
170			int tempSet;
171	mmeineke	811	int useInitTime;
172	mmeineke	855	int useInitXSstate;
173	mmeineke	377	int usePBC;
174	gezelter	394	int useRF;
175	gezelter	474	double q_mass;
176	gezelter	481	double tau_thermostat;
177			double tau_barostat;
178	tim	682	double zcons_time;
179			double zcons_tol;
180	tim	699	char zconsForcePolicy[100];
181	tim	1091	double zcons_gap;
182			double zcons_fixtime;
183	tim	1093	int zcons_using_smd;
184	tim	1091
185	mmeineke	706	int seed;
186	tim	1031	char minimizer_name[100];
187			int minimizer_maxiteration;
188			int minimizer_writefrq;
189	tim	1066	double minimizer_stepsize;
190	tim	1031	double minimizer_ftol;
191			double minimizer_gtol;
192			double minimizer_ls_tol;
193			int minimizer_ls_maxiteration;
194	chrisfen	1209	int useSolidThermInt;
195	chrisfen	1181	double thermodynamic_integration_lambda;
196			double thermodynamic_integration_k;
197
198	mmeineke	377	//required arguments
199			short int have_force_field, have_n_components, have_target_temp;
200	gezelter	465	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
201	mmeineke	377
202			// optional arguments
203			short int have_initial_config, have_final_config, have_n_mol;
204			short int have_density, have_box, have_box_x, have_box_y, have_box_z;
205	gezelter	1153	short int have_sample_time, have_status_time, have_rcut, have_dielectric;
206			short int have_tempSet, have_thermal_time, have_rsw, have_q_mass;
207	gezelter	481	short int have_tau_thermostat, have_tau_barostat;
208	mmeineke	706	short int have_zcons_time, have_zConstraints, have_n_zConstraints;
209	gezelter	1153	short int have_zcons_tol, have_seed;
210	mmeineke	745	short int have_zcons_force_policy, have_reset_time;
211	tim	1091	short int have_zcons_gap, have_zcons_fixtime;
212	tim	1093	short int have_zcons_using_smd;
213	tim	1031	short int have_minimizer, have_minimizer_maxiteration;
214	tim	1066	short int have_minimizer_writefrq, have_minimizer_stepsize;
215	tim	1031	short int have_minimizer_ftol, have_minimizer_gtol;
216			short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
217	chrisfen	1181	short int have_thermodynamic_integration_lambda;
218			short int have_thermodynamic_integration_k;
219	mmeineke	377	};
220
221			#endif