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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 465 by gezelter, Mon Apr 7 14:30:12 2003 UTC vs.
Revision 690 by mmeineke, Tue Aug 12 21:44:06 2003 UTC

# Line 1 | Line 1
1   #ifndef __GLOBALS_H__
2   #define __GLOBALS_H__
3  
4 + #include <iostream>
5 +
6   #include <cstdlib>
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 <  
23 >
24    int newComponent( event* the_event );
25    int componentAssign( event* the_event );
20 –  int componentStartIndex( 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 );
# Line 27 | Line 36 | class Globals{ (public)
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; }
# Line 49 | Line 63 | class Globals{ (public)
63    int    getPBC( void )             { return usePBC;}
64    int    getUseRF( void )           { return useRF;}
65    char*  getMixingRule( void)       { return mixingRule;}
66 +  double getZconsTime(void)         { return zcons_time;}
67 +  double getZconsTol(void)    { return zcons_tol;}
68    
69    short int haveInitialConfig( void ) { return have_initial_config; }
70    short int haveFinalConfig( void )   { return have_final_config; }
# Line 65 | Line 81 | class Globals{ (public)
81    short int haveEST( void )           { return have_est; }
82    short int haveDielectric( void )    { return have_dielectric; }
83    short int haveTempSet( void )       { return have_tempSet; }
84 +  short int haveTargetPressure( void ){ return have_target_pressure; }
85 +  short int haveQmass( void )         { return have_q_mass; }
86 +  short int haveTauThermostat( void ) { return have_tau_thermostat;}
87 +  short int haveTauBarostat( void )   { return have_tau_barostat;}
88 +  short int haveZconstraintTime(void) { return have_zcons_time; }
89 +  short int haveZconstraints( void )  { return have_zConstraints;}
90 +  short int haveZconsTol(void) {return have_zcons_tol;}
91    
92    /* other accessors */
93    Component** getComponents( void ) { return components; }
94 +  ZconStamp** getZconStamp( void ) { return zConstraints; }
95    
96   private:
97    
# Line 81 | Line 105 | class Globals{ (public)
105    
106    Component* current_component;
107    Component** components; // the array of components
108 +
109 +  ZconStamp* current_zConstraint;
110 +  ZconStamp** zConstraints; // the array of zConstraints
111 +
112    char force_field[100];
113    int n_components;
114 +  int n_zConstraints;
115    double target_temp;
116    double target_pressure;
117    char ensemble[100];
# Line 104 | Line 133 | class Globals{ (public)
133    int tempSet;
134    int usePBC;
135    int useRF;
136 +  double q_mass;
137 +  double tau_thermostat;
138 +  double tau_barostat;
139 +  double zcons_time;    
140 +  double zcons_tol;
141  
142    //required arguments
143    short int have_force_field, have_n_components, have_target_temp;
# Line 113 | Line 147 | class Globals{ (public)
147    short int have_initial_config, have_final_config, have_n_mol;
148    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
149    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
150 <  short int have_tempSet, have_thermal_time, have_est;
151 <  
150 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
151 >  short int have_tau_thermostat, have_tau_barostat;
152 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
153  
154   };
155  

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