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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 957
Committed: Mon Jan 19 16:08:21 2004 UTC (20 years, 5 months ago) by gezelter
File size: 6494 byte(s)
Log Message: 
BASS changes to add RigidBodies and LJrcut

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 short int haveInitialConfig( void ) { return have_initial_config; }
77 short int haveFinalConfig( void ) { return have_final_config; }
78 short int haveNMol( void ) { return have_n_mol; }
79 short int haveDensity( void ) { return have_density; }
80 short int haveBox( void ) { return have_box; }
81 short int haveBoxX( void ) { return have_box_x; }
82 short int haveBoxY( void ) { return have_box_y; }
83 short int haveBoxZ( void ) { return have_box_z; }
84 short int haveSampleTime( void ) { return have_sample_time; }
85 short int haveResetTime( void ) { return have_reset_time; }
86 short int haveStatusTime( void ) { return have_status_time; }
87 short int haveThermalTime( void ) { return have_thermal_time; }
88 short int haveECR( void ) { return have_ecr; }
89 short int haveEST( void ) { return have_est; }
90 short int haveDielectric( void ) { return have_dielectric; }
91 short int haveTempSet( void ) { return have_tempSet; }
92 short int haveTargetPressure( void ){ return have_target_pressure; }
93 short int haveQmass( void ) { return have_q_mass; }
94 short int haveTauThermostat( void ) { return have_tau_thermostat;}
95 short int haveTauBarostat( void ) { return have_tau_barostat;}
96 short int haveZconstraintTime(void) { return have_zcons_time; }
97 short int haveZconstraints( void ) { return have_zConstraints;}
98 short int haveZconsTol(void) { return have_zcons_tol;}
99 short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
100 short int haveSeed(void) { return have_seed;}
101 short int haveLJrcut(void) { return have_ljrcut;}
102 /* other accessors */
103 Component** getComponents( void ) { return components; }
104 ZconStamp** getZconStamp( void ) { return zConstraints; }
105
106 private:
107
108 int hash_size;
109 int hash_shift;
110 int hash( char* text );
111 void addHash( char* text, int token );
112 LinkedCommand** command_table;
113
114 char* checkMe( void );
115
116 Component* current_component;
117 Component** components; // the array of components
118
119 ZconStamp* current_zConstraint;
120 ZconStamp** zConstraints; // the array of zConstraints
121
122 char force_field[100];
123 int n_components;
124 int n_zConstraints;
125 double target_temp;
126 double target_pressure;
127 char ensemble[100];
128 char mixingRule[100];
129 double dt;
130 double run_time;
131 char initial_config[120];
132 char final_config[120];
133 int n_mol;
134 double density;
135 double box;
136 double box_x, box_y, box_z;
137 double sample_time;
138 double status_time;
139 double resetTime;
140 double orthoBoxTolerance;
141 double thermal_time;
142 double ecr;
143 double est;
144 double dielectric;
145 int tempSet;
146 int useInitTime;
147 int useInitXSstate;
148 int usePBC;
149 int useRF;
150 double q_mass;
151 double tau_thermostat;
152 double tau_barostat;
153 double zcons_time;
154 double zcons_tol;
155 char zconsForcePolicy[100];
156 int seed;
157 double LJrcut;
158
159 //required arguments
160 short int have_force_field, have_n_components, have_target_temp;
161 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
162
163 // optional arguments
164 short int have_initial_config, have_final_config, have_n_mol;
165 short int have_density, have_box, have_box_x, have_box_y, have_box_z;
166 short int have_sample_time, have_status_time, have_ecr, have_dielectric;
167 short int have_tempSet, have_thermal_time, have_est, have_q_mass;
168 short int have_tau_thermostat, have_tau_barostat;
169 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
170 short int have_zcons_tol, have_seed, have_ljrcut;
171 short int have_zcons_force_policy, have_reset_time;
172
173 };
174
175 #endif