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    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;}
  double getLJrcut(void)            { return LJrcut;}

  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 getUseMolecularCutoffs( void ) {return useMolecularCutoffs;}
  
  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 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 haveLJrcut(void)          { return have_ljrcut;}
  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 haveUseMolecularCutoffs(void) {return have_use_molecular_cutoffs;}

  /* 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 ecr;
  double est;
  double dielectric;
  int tempSet;
  int useInitTime;
  int useInitXSstate;
  int usePBC;
  int useRF;
  int useMolecularCutoffs;
  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;
  double LJrcut;
  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;
  //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, have_ljrcut;   
  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_use_molecular_cutoffs;
};

#endif
Revision:	1137
Committed:	Wed Apr 28 21:39:12 2004 UTC (20 years, 2 months ago) by gezelter
File size:	8644 byte(s)
Log Message:	useMolecularCutoffs added to Globals
#	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 getUseInitXSstate( void ) { return useInitXSstate; }
66	double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
67	int getPBC( void ) { return usePBC;}
68	int getUseRF( void ) { return useRF;}
69	char* getMixingRule( void) { return mixingRule;}
70	double getZconsTime(void) { return zcons_time;}
71	double getZconsTol(void) { return zcons_tol;}
72	char* getZconsForcePolicy(void) { return zconsForcePolicy;}
73	double getZconsGap(void) {return zcons_gap;}
74	double getZconsFixtime(void) {return zcons_fixtime;}
75	int getZconsUsingSMD(void) {return zcons_using_smd;}
76
77	int getSeed(void) { return seed;}
78	double getLJrcut(void) { return LJrcut;}
79
80	char* getMinimizer(void) { return minimizer_name;}
81	int getMinMaxIter(void) {return minimizer_maxiteration;}
82	int getMinWriteFrq(void) {return minimizer_writefrq;}
83	double getMinStepSize(void) {return minimizer_stepsize;}
84	double getMinFTol(void) {return minimizer_ftol;}
85	double getMinGTol(void) {return minimizer_gtol;}
86	double getMinLSTol(void) {return minimizer_ls_tol;}
87	int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;}
88
89	int getUseMolecularCutoffs( void ) {return useMolecularCutoffs;}
90
91	short int haveInitialConfig( void ) { return have_initial_config; }
92	short int haveFinalConfig( void ) { return have_final_config; }
93	short int haveNMol( void ) { return have_n_mol; }
94	short int haveDensity( void ) { return have_density; }
95	short int haveBox( void ) { return have_box; }
96	short int haveBoxX( void ) { return have_box_x; }
97	short int haveBoxY( void ) { return have_box_y; }
98	short int haveBoxZ( void ) { return have_box_z; }
99	short int haveSampleTime( void ) { return have_sample_time; }
100	short int haveResetTime( void ) { return have_reset_time; }
101	short int haveStatusTime( void ) { return have_status_time; }
102	short int haveThermalTime( void ) { return have_thermal_time; }
103	short int haveECR( void ) { return have_ecr; }
104	short int haveEST( void ) { return have_est; }
105	short int haveDielectric( void ) { return have_dielectric; }
106	short int haveTempSet( void ) { return have_tempSet; }
107	short int haveTargetPressure( void ){ return have_target_pressure; }
108	short int haveQmass( void ) { return have_q_mass; }
109	short int haveTauThermostat( void ) { return have_tau_thermostat;}
110	short int haveTauBarostat( void ) { return have_tau_barostat;}
111	short int haveZconstraintTime(void) { return have_zcons_time; }
112	short int haveZconstraints( void ) { return have_zConstraints;}
113	short int haveZconsTol(void) { return have_zcons_tol;}
114	short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
115	short int haveZConsGap(void) {return have_zcons_gap;}
116	short int haveZConsFixTime(void) {return have_zcons_fixtime;}
117	short int haveZConsUsingSMD(void) {return have_zcons_using_smd;}
118
119	short int haveSeed(void) { return have_seed;}
120	short int haveLJrcut(void) { return have_ljrcut;}
121	short int haveMinimizer(void) { return have_minimizer;}
122	short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
123	short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
124	short int haveMinStepSize(void) {return have_minimizer_stepsize;}
125	short int haveMinFTol(void) {return have_minimizer_ftol;}
126	short int haveMinGTol(void) {return have_minimizer_gtol;}
127	short int haveMinLSTol(void) {return have_minimizer_ls_tol;}
128	short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;}
129	short int haveUseMolecularCutoffs(void) {return have_use_molecular_cutoffs;}
130
131	/* other accessors */
132	Component** getComponents( void ) { return components; }
133	ZconStamp** getZconStamp( void ) { return zConstraints; }
134
135	private:
136
137	int hash_size;
138	int hash_shift;
139	int hash( char* text );
140	void addHash( char* text, int token );
141	LinkedCommand** command_table;
142
143	char* checkMe( void );
144
145	Component* current_component;
146	Component** components; // the array of components
147
148	ZconStamp* current_zConstraint;
149	ZconStamp** zConstraints; // the array of zConstraints
150
151	char force_field[100];
152	int n_components;
153	int n_zConstraints;
154	double target_temp;
155	double target_pressure;
156	char ensemble[100];
157	char mixingRule[100];
158	double dt;
159	double run_time;
160	char initial_config[120];
161	char final_config[120];
162	int n_mol;
163	double density;
164	double box;
165	double box_x, box_y, box_z;
166	double sample_time;
167	double status_time;
168	double resetTime;
169	double orthoBoxTolerance;
170	double thermal_time;
171	double ecr;
172	double est;
173	double dielectric;
174	int tempSet;
175	int useInitTime;
176	int useInitXSstate;
177	int usePBC;
178	int useRF;
179	int useMolecularCutoffs;
180	double q_mass;
181	double tau_thermostat;
182	double tau_barostat;
183	double zcons_time;
184	double zcons_tol;
185	char zconsForcePolicy[100];
186	double zcons_gap;
187	double zcons_fixtime;
188	int zcons_using_smd;
189
190	int seed;
191	double LJrcut;
192	char minimizer_name[100];
193	int minimizer_maxiteration;
194	int minimizer_writefrq;
195	double minimizer_stepsize;
196	double minimizer_ftol;
197	double minimizer_gtol;
198	double minimizer_ls_tol;
199	int minimizer_ls_maxiteration;
200	//required arguments
201	short int have_force_field, have_n_components, have_target_temp;
202	short int have_target_pressure, have_ensemble, have_dt, have_run_time;
203
204	// optional arguments
205	short int have_initial_config, have_final_config, have_n_mol;
206	short int have_density, have_box, have_box_x, have_box_y, have_box_z;
207	short int have_sample_time, have_status_time, have_ecr, have_dielectric;
208	short int have_tempSet, have_thermal_time, have_est, have_q_mass;
209	short int have_tau_thermostat, have_tau_barostat;
210	short int have_zcons_time, have_zConstraints, have_n_zConstraints;
211	short int have_zcons_tol, have_seed, have_ljrcut;
212	short int have_zcons_force_policy, have_reset_time;
213	short int have_zcons_gap, have_zcons_fixtime;
214	short int have_zcons_using_smd;
215	short int have_minimizer, have_minimizer_maxiteration;
216	short int have_minimizer_writefrq, have_minimizer_stepsize;
217	short int have_minimizer_ftol, have_minimizer_gtol;
218	short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
219	short int have_use_molecular_cutoffs;
220	};
221
222	#endif