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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 811
Committed: Tue Oct 21 19:33:19 2003 UTC (20 years, 8 months ago) by mmeineke
File size: 6124 byte(s)
Log Message: 
added useInitTime to the BASS syntax.
   * useInitTime = false: sets the origin time to 0.0 regardless of the time stamp in the .init file
   * default=> useInitTime = true;

File Contents

# User Rev Content
1 mmeineke 377 #ifndef __GLOBALS_H__
2     #define __GLOBALS_H__
3    
4 tim 689 #include <iostream>
5    
6 mmeineke 377 #include <cstdlib>
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 745 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 811 int getUseInitTime( void ) { return useInitTime; }
65 mmeineke 377 int getPBC( void ) { return usePBC;}
66 gezelter 394 int getUseRF( void ) { return useRF;}
67 mmeineke 377 char* getMixingRule( void) { return mixingRule;}
68 tim 682 double getZconsTime(void) { return zcons_time;}
69     double getZconsTol(void) { return zcons_tol;}
70 tim 699 char* getZconsForcePolicy(void) { return zconsForcePolicy;}
71 tim 708 int getSeed(void) { return seed;}
72 mmeineke 377
73     short int haveInitialConfig( void ) { return have_initial_config; }
74     short int haveFinalConfig( void ) { return have_final_config; }
75     short int haveNMol( void ) { return have_n_mol; }
76     short int haveDensity( void ) { return have_density; }
77     short int haveBox( void ) { return have_box; }
78     short int haveBoxX( void ) { return have_box_x; }
79     short int haveBoxY( void ) { return have_box_y; }
80     short int haveBoxZ( void ) { return have_box_z; }
81     short int haveSampleTime( void ) { return have_sample_time; }
82 mmeineke 745 short int haveResetTime( void ) { return have_reset_time; }
83 mmeineke 377 short int haveStatusTime( void ) { return have_status_time; }
84     short int haveThermalTime( void ) { return have_thermal_time; }
85 gezelter 394 short int haveECR( void ) { return have_ecr; }
86     short int haveEST( void ) { return have_est; }
87 mmeineke 377 short int haveDielectric( void ) { return have_dielectric; }
88     short int haveTempSet( void ) { return have_tempSet; }
89 gezelter 474 short int haveTargetPressure( void ){ return have_target_pressure; }
90     short int haveQmass( void ) { return have_q_mass; }
91 gezelter 481 short int haveTauThermostat( void ) { return have_tau_thermostat;}
92     short int haveTauBarostat( void ) { return have_tau_barostat;}
93 tim 682 short int haveZconstraintTime(void) { return have_zcons_time; }
94 mmeineke 675 short int haveZconstraints( void ) { return have_zConstraints;}
95 tim 682 short int haveZconsTol(void) {return have_zcons_tol;}
96 tim 699 short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
97 tim 708 short int haveSeed(void) { return have_seed;}
98 mmeineke 377 /* other accessors */
99     Component** getComponents( void ) { return components; }
100 tim 682 ZconStamp** getZconStamp( void ) { return zConstraints; }
101 mmeineke 377
102     private:
103    
104 gezelter 747 int hash_size;
105     int hash_shift;
106 mmeineke 377 int hash( char* text );
107     void addHash( char* text, int token );
108     LinkedCommand** command_table;
109    
110     char* checkMe( void );
111    
112     Component* current_component;
113     Component** components; // the array of components
114 mmeineke 675
115     ZconStamp* current_zConstraint;
116     ZconStamp** zConstraints; // the array of zConstraints
117    
118 mmeineke 377 char force_field[100];
119     int n_components;
120 mmeineke 675 int n_zConstraints;
121 mmeineke 377 double target_temp;
122 gezelter 465 double target_pressure;
123 mmeineke 377 char ensemble[100];
124     char mixingRule[100];
125     double dt;
126     double run_time;
127     char initial_config[120];
128     char final_config[120];
129     int n_mol;
130     double density;
131     double box;
132     double box_x, box_y, box_z;
133     double sample_time;
134     double status_time;
135 mmeineke 745 double resetTime;
136 mmeineke 377 double thermal_time;
137 gezelter 394 double ecr;
138     double est;
139 mmeineke 377 double dielectric;
140     int tempSet;
141 mmeineke 811 int useInitTime;
142 mmeineke 377 int usePBC;
143 gezelter 394 int useRF;
144 gezelter 474 double q_mass;
145 gezelter 481 double tau_thermostat;
146     double tau_barostat;
147 tim 682 double zcons_time;
148     double zcons_tol;
149 tim 699 char zconsForcePolicy[100];
150 mmeineke 706 int seed;
151 mmeineke 377
152     //required arguments
153     short int have_force_field, have_n_components, have_target_temp;
154 gezelter 465 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
155 mmeineke 377
156     // optional arguments
157     short int have_initial_config, have_final_config, have_n_mol;
158     short int have_density, have_box, have_box_x, have_box_y, have_box_z;
159 gezelter 394 short int have_sample_time, have_status_time, have_ecr, have_dielectric;
160 gezelter 474 short int have_tempSet, have_thermal_time, have_est, have_q_mass;
161 gezelter 481 short int have_tau_thermostat, have_tau_barostat;
162 mmeineke 706 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
163     short int have_zcons_tol, have_seed;
164 mmeineke 745 short int have_zcons_force_policy, have_reset_time;
165 mmeineke 377
166     };
167    
168     #endif