ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/Globals.hpp
(Generate patch)

Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 675 by mmeineke, Mon Aug 11 19:38:44 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    
66    short int haveInitialConfig( void ) { return have_initial_config; }
67    short int haveFinalConfig( void )   { return have_final_config; }
# Line 64 | Line 78 | class Globals{ (public)
78    short int haveEST( void )           { return have_est; }
79    short int haveDielectric( void )    { return have_dielectric; }
80    short int haveTempSet( void )       { return have_tempSet; }
81 +  short int haveTargetPressure( void ){ return have_target_pressure; }
82 +  short int haveQmass( void )         { return have_q_mass; }
83 +  short int haveTauThermostat( void ) { return have_tau_thermostat;}
84 +  short int haveTauBarostat( void )   { return have_tau_barostat;}
85 +  short int haveZconstraintTime(void) { return have_zcon_time; }
86 +  short int haveZconstraints( void )  { return have_zConstraints;}
87    
88    /* other accessors */
89    Component** getComponents( void ) { return components; }
90 +  ZconStamp** getZconstraints( void ) { return zConstraints; }
91    
92   private:
93    
# Line 80 | Line 101 | class Globals{ (public)
101    
102    Component* current_component;
103    Component** components; // the array of components
104 +
105 +  ZconStamp* current_zConstraint;
106 +  ZconStamp** zConstraints; // the array of zConstraints
107 +
108    char force_field[100];
109    int n_components;
110 +  int n_zConstraints;
111    double target_temp;
112 +  double target_pressure;
113    char ensemble[100];
114    char mixingRule[100];
115    double dt;
# Line 102 | Line 129 | class Globals{ (public)
129    int tempSet;
130    int usePBC;
131    int useRF;
132 +  double q_mass;
133 +  double tau_thermostat;
134 +  double tau_barostat;
135 +  double zcons_time;
136  
137    //required arguments
138    short int have_force_field, have_n_components, have_target_temp;
139 <  short int have_ensemble, have_dt, have_run_time;
139 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
140    
141    // optional arguments
142    short int have_initial_config, have_final_config, have_n_mol;
143    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
144    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
145 <  short int have_tempSet, have_thermal_time, have_est;
146 <  
145 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
146 >  short int have_tau_thermostat, have_tau_barostat;
147 >  short int have_zcon_time, have_zConstraints, have_n_zConstraints;  
148  
149   };
150  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines