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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 1031
Committed: Fri Feb 6 18:58:06 2004 UTC (20 years, 5 months ago) by tim
File size: 7924 byte(s)
Log Message: 
Add some lines into global.cpp to make it work with energy minimization

File Contents

# 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 int getSeed(void) { return seed;}
74 double getLJrcut(void) { return LJrcut;}
75
76 char* getMinimizer(void) { return minimizer_name;}
77 int getMinMaxIter(void) {return minimizer_maxiteration;}
78 int getMinWriteFrq(void) {return minimizer_writefrq;}
79 int getMinResetFrq(void) {return minimizer_resetfrq;}
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
85
86 short int haveInitialConfig( void ) { return have_initial_config; }
87 short int haveFinalConfig( void ) { return have_final_config; }
88 short int haveNMol( void ) { return have_n_mol; }
89 short int haveDensity( void ) { return have_density; }
90 short int haveBox( void ) { return have_box; }
91 short int haveBoxX( void ) { return have_box_x; }
92 short int haveBoxY( void ) { return have_box_y; }
93 short int haveBoxZ( void ) { return have_box_z; }
94 short int haveSampleTime( void ) { return have_sample_time; }
95 short int haveResetTime( void ) { return have_reset_time; }
96 short int haveStatusTime( void ) { return have_status_time; }
97 short int haveThermalTime( void ) { return have_thermal_time; }
98 short int haveECR( void ) { return have_ecr; }
99 short int haveEST( void ) { return have_est; }
100 short int haveDielectric( void ) { return have_dielectric; }
101 short int haveTempSet( void ) { return have_tempSet; }
102 short int haveTargetPressure( void ){ return have_target_pressure; }
103 short int haveQmass( void ) { return have_q_mass; }
104 short int haveTauThermostat( void ) { return have_tau_thermostat;}
105 short int haveTauBarostat( void ) { return have_tau_barostat;}
106 short int haveZconstraintTime(void) { return have_zcons_time; }
107 short int haveZconstraints( void ) { return have_zConstraints;}
108 short int haveZconsTol(void) { return have_zcons_tol;}
109 short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
110 short int haveSeed(void) { return have_seed;}
111 short int haveLJrcut(void) { return have_ljrcut;}
112 short int haveMinimizer(void) { return have_minimizer;}
113 short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
114 short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
115 short int haveMinResetFrq(void) {return have_minimizer_resetfrq;}
116 short int haveMinFTol(void) {return have_minimizer_ftol;}
117 short int haveMinGTol(void) {return have_minimizer_gtol;}
118 short int haveMinLSTol(void) {return have_minimizer_ls_tol;}
119 short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;}
120 /* other accessors */
121 Component** getComponents( void ) { return components; }
122 ZconStamp** getZconStamp( void ) { return zConstraints; }
123
124 private:
125
126 int hash_size;
127 int hash_shift;
128 int hash( char* text );
129 void addHash( char* text, int token );
130 LinkedCommand** command_table;
131
132 char* checkMe( void );
133
134 Component* current_component;
135 Component** components; // the array of components
136
137 ZconStamp* current_zConstraint;
138 ZconStamp** zConstraints; // the array of zConstraints
139
140 char force_field[100];
141 int n_components;
142 int n_zConstraints;
143 double target_temp;
144 double target_pressure;
145 char ensemble[100];
146 char mixingRule[100];
147 double dt;
148 double run_time;
149 char initial_config[120];
150 char final_config[120];
151 int n_mol;
152 double density;
153 double box;
154 double box_x, box_y, box_z;
155 double sample_time;
156 double status_time;
157 double resetTime;
158 double orthoBoxTolerance;
159 double thermal_time;
160 double ecr;
161 double est;
162 double dielectric;
163 int tempSet;
164 int useInitTime;
165 int useInitXSstate;
166 int usePBC;
167 int useRF;
168 double q_mass;
169 double tau_thermostat;
170 double tau_barostat;
171 double zcons_time;
172 double zcons_tol;
173 char zconsForcePolicy[100];
174 int seed;
175 double LJrcut;
176 char minimizer_name[100];
177 int minimizer_maxiteration;
178 int minimizer_writefrq;
179 int minimizer_resetfrq;
180 double minimizer_ftol;
181 double minimizer_gtol;
182 double minimizer_ls_tol;
183 int minimizer_ls_maxiteration;
184 //required arguments
185 short int have_force_field, have_n_components, have_target_temp;
186 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
187
188 // optional arguments
189 short int have_initial_config, have_final_config, have_n_mol;
190 short int have_density, have_box, have_box_x, have_box_y, have_box_z;
191 short int have_sample_time, have_status_time, have_ecr, have_dielectric;
192 short int have_tempSet, have_thermal_time, have_est, have_q_mass;
193 short int have_tau_thermostat, have_tau_barostat;
194 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
195 short int have_zcons_tol, have_seed, have_ljrcut;
196 short int have_zcons_force_policy, have_reset_time;
197 short int have_minimizer, have_minimizer_maxiteration;
198 short int have_minimizer_writefrq, have_minimizer_resetfrq;
199 short int have_minimizer_ftol, have_minimizer_gtol;
200 short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
201 };
202
203 #endif