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root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 682
Committed: Tue Aug 12 17:51:33 2003 UTC (20 years, 11 months ago) by tim
File size: 5575 byte(s)
Log Message: 
added harmonical potential to z-constraint method

File Contents

# Content
1 #ifndef __GLOBALS_H__
2 #define __GLOBALS_H__
3
4 #include <cstdlib>
5 #include <vector>
6
7 #include "BASS_interface.h"
8 #include "Component.hpp"
9 #include "LinkedCommand.hpp"
10 #include "MakeStamps.hpp"
11 #include "ZconStamp.hpp"
12
13 using namespace std;
14
15 class Globals{
16
17 public:
18
19 Globals();
20 ~Globals();
21
22 int newComponent( event* the_event );
23 int componentAssign( event* the_event );
24 int componentEnd( event* the_event );
25
26 int newZconstraint( event* the_event );
27 int zConstraintAssign( event* the_event );
28 int zConstraintEnd( event* the_event );
29
30 int globalAssign( event* the_event );
31 int globalEnd( event* the_event );
32
33 char* getForceField( void ) { return force_field; }
34 int getNComponents( void ) { return n_components; }
35 double getTargetTemp( void ) { return target_temp; }
36 double getTargetPressure( void ) { return target_pressure; }
37 double getQmass( void ) { return q_mass; }
38 double getTauThermostat( void ) { return tau_thermostat; }
39 double getTauBarostat( void ) { return tau_barostat; }
40 char* getEnsemble( void ) { return ensemble; }
41 double getDt( void ) { return dt; }
42 double getRunTime( void ) { return run_time; }
43
44
45 int getNzConstraints( void ) { return n_zConstraints; }
46 char* getInitialConfig( void ) { return initial_config; }
47 char* getFinalConfig( void ) { return final_config; }
48 int getNMol( void ) { return n_mol; }
49 double getDensity( void ) { return density; }
50 double getBox( void ) { return box; }
51 double getBoxX( void ) { return box_x; }
52 double getBoxY( void ) { return box_y; }
53 double getBoxZ( void ) { return box_z; }
54 double getSampleTime( void ) { return sample_time; }
55 double getStatusTime( void ) { return status_time; }
56 double getThermalTime( void ) { return thermal_time; }
57 double getDielectric( void ) { return dielectric; }
58 double getECR( void) { return ecr; }
59 double getEST( void) { return est; }
60 int getTempSet( void ) { return tempSet; }
61 int getPBC( void ) { return usePBC;}
62 int getUseRF( void ) { return useRF;}
63 char* getMixingRule( void) { return mixingRule;}
64 double getZconsTime(void) { return zcons_time;}
65 double getZconsTol(void) { return zcons_tol;}
66
67 short int haveInitialConfig( void ) { return have_initial_config; }
68 short int haveFinalConfig( void ) { return have_final_config; }
69 short int haveNMol( void ) { return have_n_mol; }
70 short int haveDensity( void ) { return have_density; }
71 short int haveBox( void ) { return have_box; }
72 short int haveBoxX( void ) { return have_box_x; }
73 short int haveBoxY( void ) { return have_box_y; }
74 short int haveBoxZ( void ) { return have_box_z; }
75 short int haveSampleTime( void ) { return have_sample_time; }
76 short int haveStatusTime( void ) { return have_status_time; }
77 short int haveThermalTime( void ) { return have_thermal_time; }
78 short int haveECR( void ) { return have_ecr; }
79 short int haveEST( void ) { return have_est; }
80 short int haveDielectric( void ) { return have_dielectric; }
81 short int haveTempSet( void ) { return have_tempSet; }
82 short int haveTargetPressure( void ){ return have_target_pressure; }
83 short int haveQmass( void ) { return have_q_mass; }
84 short int haveTauThermostat( void ) { return have_tau_thermostat;}
85 short int haveTauBarostat( void ) { return have_tau_barostat;}
86 short int haveZconstraintTime(void) { return have_zcons_time; }
87 short int haveZconstraints( void ) { return have_zConstraints;}
88 short int haveZconsTol(void) {return have_zcons_tol;}
89
90 /* other accessors */
91 Component** getComponents( void ) { return components; }
92 ZconStamp** getZconStamp( void ) { return zConstraints; }
93
94 private:
95
96 static const int hash_size = 23;
97 static const int hash_shift = 4;
98 int hash( char* text );
99 void addHash( char* text, int token );
100 LinkedCommand** command_table;
101
102 char* checkMe( void );
103
104 Component* current_component;
105 Component** components; // the array of components
106
107 ZconStamp* current_zConstraint;
108 ZconStamp** zConstraints; // the array of zConstraints
109
110 char force_field[100];
111 int n_components;
112 int n_zConstraints;
113 double target_temp;
114 double target_pressure;
115 char ensemble[100];
116 char mixingRule[100];
117 double dt;
118 double run_time;
119 char initial_config[120];
120 char final_config[120];
121 int n_mol;
122 double density;
123 double box;
124 double box_x, box_y, box_z;
125 double sample_time;
126 double status_time;
127 double thermal_time;
128 double ecr;
129 double est;
130 double dielectric;
131 int tempSet;
132 int usePBC;
133 int useRF;
134 double q_mass;
135 double tau_thermostat;
136 double tau_barostat;
137 double zcons_time;
138 double zcons_tol;
139
140 //required arguments
141 short int have_force_field, have_n_components, have_target_temp;
142 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
143
144 // optional arguments
145 short int have_initial_config, have_final_config, have_n_mol;
146 short int have_density, have_box, have_box_x, have_box_y, have_box_z;
147 short int have_sample_time, have_status_time, have_ecr, have_dielectric;
148 short int have_tempSet, have_thermal_time, have_est, have_q_mass;
149 short int have_tau_thermostat, have_tau_barostat;
150 short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;
151
152 };
153
154 #endif