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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 682 by tim, Tue Aug 12 17:51:33 2003 UTC

# Line 2 | Line 2
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:
# Line 17 | Line 21 | class Globals{ (public)
21    
22    int newComponent( event* the_event );
23    int componentAssign( event* the_event );
20 –  int componentStartIndex( 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 );
# Line 26 | Line 33 | class Globals{ (public)
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; }
# Line 48 | Line 61 | class Globals{ (public)
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; }
# Line 64 | Line 79 | class Globals{ (public)
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    
# Line 80 | Line 103 | class Globals{ (public)
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;
# Line 102 | Line 131 | class Globals{ (public)
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_ensemble, have_dt, have_run_time;
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;
149 <  
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  

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