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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 957
Committed: Mon Jan 19 16:08:21 2004 UTC (20 years, 6 months ago) by gezelter
File size: 6494 byte(s)
Log Message: 
BASS changes to add RigidBodies and LJrcut

File Contents

# 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    
46 mmeineke 675
47     int getNzConstraints( void ) { return n_zConstraints; }
48 mmeineke 690 char* getInitialConfig( void ) { return initial_config; }
49 mmeineke 377 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 mmeineke 855 double getResetTime( void ) { return resetTime; }
59 mmeineke 377 double getThermalTime( void ) { return thermal_time; }
60     double getDielectric( void ) { return dielectric; }
61 gezelter 394 double getECR( void) { return ecr; }
62     double getEST( void) { return est; }
63 mmeineke 377 int getTempSet( void ) { return tempSet; }
64 mmeineke 855 int getUseInitTime( void ) { return useInitTime; }
65     int getUseInitXSstate( void ) { return useInitXSstate; }
66     double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
67 mmeineke 377 int getPBC( void ) { return usePBC;}
68 gezelter 394 int getUseRF( void ) { return useRF;}
69 mmeineke 377 char* getMixingRule( void) { return mixingRule;}
70 tim 682 double getZconsTime(void) { return zcons_time;}
71 mmeineke 855 double getZconsTol(void) { return zcons_tol;}
72     char* getZconsForcePolicy(void) { return zconsForcePolicy;}
73     int getSeed(void) { return seed;}
74 gezelter 957 double getLJrcut(void) { return LJrcut;}
75 mmeineke 377
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 mmeineke 745 short int haveResetTime( void ) { return have_reset_time; }
86 mmeineke 377 short int haveStatusTime( void ) { return have_status_time; }
87     short int haveThermalTime( void ) { return have_thermal_time; }
88 gezelter 394 short int haveECR( void ) { return have_ecr; }
89     short int haveEST( void ) { return have_est; }
90 mmeineke 377 short int haveDielectric( void ) { return have_dielectric; }
91     short int haveTempSet( void ) { return have_tempSet; }
92 gezelter 474 short int haveTargetPressure( void ){ return have_target_pressure; }
93     short int haveQmass( void ) { return have_q_mass; }
94 gezelter 481 short int haveTauThermostat( void ) { return have_tau_thermostat;}
95     short int haveTauBarostat( void ) { return have_tau_barostat;}
96 tim 682 short int haveZconstraintTime(void) { return have_zcons_time; }
97 mmeineke 675 short int haveZconstraints( void ) { return have_zConstraints;}
98 mmeineke 855 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 gezelter 957 short int haveLJrcut(void) { return have_ljrcut;}
102 mmeineke 377 /* other accessors */
103 mmeineke 855 Component** getComponents( void ) { return components; }
104     ZconStamp** getZconStamp( void ) { return zConstraints; }
105 mmeineke 377
106     private:
107    
108 gezelter 747 int hash_size;
109     int hash_shift;
110 mmeineke 377 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 mmeineke 675
119     ZconStamp* current_zConstraint;
120     ZconStamp** zConstraints; // the array of zConstraints
121    
122 mmeineke 377 char force_field[100];
123     int n_components;
124 mmeineke 675 int n_zConstraints;
125 mmeineke 377 double target_temp;
126 gezelter 465 double target_pressure;
127 mmeineke 377 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 mmeineke 745 double resetTime;
140 mmeineke 855 double orthoBoxTolerance;
141 mmeineke 377 double thermal_time;
142 gezelter 394 double ecr;
143     double est;
144 mmeineke 377 double dielectric;
145     int tempSet;
146 mmeineke 811 int useInitTime;
147 mmeineke 855 int useInitXSstate;
148 mmeineke 377 int usePBC;
149 gezelter 394 int useRF;
150 gezelter 474 double q_mass;
151 gezelter 481 double tau_thermostat;
152     double tau_barostat;
153 tim 682 double zcons_time;
154     double zcons_tol;
155 tim 699 char zconsForcePolicy[100];
156 mmeineke 706 int seed;
157 gezelter 957 double LJrcut;
158 mmeineke 377
159     //required arguments
160     short int have_force_field, have_n_components, have_target_temp;
161 gezelter 465 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
162 mmeineke 377
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 gezelter 394 short int have_sample_time, have_status_time, have_ecr, have_dielectric;
167 gezelter 474 short int have_tempSet, have_thermal_time, have_est, have_q_mass;
168 gezelter 481 short int have_tau_thermostat, have_tau_barostat;
169 mmeineke 706 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
170 gezelter 957 short int have_zcons_tol, have_seed, have_ljrcut;
171 mmeineke 745 short int have_zcons_force_policy, have_reset_time;
172 mmeineke 377
173     };
174    
175     #endif