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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 689 by tim, Tue Aug 12 19:56:49 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 +
24 +  void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; }
25    
26    int newComponent( event* the_event );
27    int componentAssign( event* the_event );
20 –  int componentStartIndex( event* the_event );
28    int componentEnd( event* the_event );
29 +
30 +  int newZconstraint( event* the_event );
31 +  int zConstraintAssign( event* the_event );
32 +  int zConstraintEnd( event* the_event );
33    
34    int globalAssign( event* the_event );
35    int globalEnd( event* the_event );
# Line 26 | Line 37 | class Globals{ (public)
37    char*  getForceField( void )      { return force_field; }
38    int    getNComponents( void )     { return n_components; }
39    double getTargetTemp( void )      { return target_temp; }
40 +  double getTargetPressure( void )  { return target_pressure; }
41 +  double getQmass( void )           { return q_mass; }
42 +  double getTauThermostat( void )   { return tau_thermostat; }
43 +  double getTauBarostat( void )     { return tau_barostat; }
44    char*  getEnsemble( void )        { return ensemble; }
45    double getDt( void )              { return dt; }
46    double getRunTime( void )         { return run_time; }
47    
48 <  char*  getInitialConfig( void )   { return initial_config; }
48 >
49 >  int    getNzConstraints( void )   { return n_zConstraints; }
50 >  char*  getInitialConfig( void )   { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
51    char*  getFinalConfig( void )     { return final_config; }
52    int    getNMol( void )            { return n_mol; }
53    double getDensity( void )         { return density; }
# Line 42 | Line 59 | class Globals{ (public)
59    double getStatusTime( void )      { return status_time; }
60    double getThermalTime( void )     { return thermal_time; }
61    double getDielectric( void )      { return dielectric; }
62 <  double getRRF( void)              { return rRF; }
62 >  double getECR( void)              { return ecr; }
63 >  double getEST( void)              { return est; }
64    int    getTempSet( void )         { return tempSet; }
65    int    getPBC( void )             { return usePBC;}
66 +  int    getUseRF( void )           { return useRF;}
67    char*  getMixingRule( void)       { return mixingRule;}
68 +  double getZconsTime(void)         { return zcons_time;}
69 +  double getZconsTol(void)    { return zcons_tol;}
70    
71    short int haveInitialConfig( void ) { return have_initial_config; }
72    short int haveFinalConfig( void )   { return have_final_config; }
# Line 58 | Line 79 | class Globals{ (public)
79    short int haveSampleTime( void )    { return have_sample_time; }
80    short int haveStatusTime( void )    { return have_status_time; }
81    short int haveThermalTime( void )   { return have_thermal_time; }
82 <  short int haveRRF( void )           { return have_rrf; }
82 >  short int haveECR( void )           { return have_ecr; }
83 >  short int haveEST( void )           { return have_est; }
84    short int haveDielectric( void )    { return have_dielectric; }
85    short int haveTempSet( void )       { return have_tempSet; }
86 +  short int haveTargetPressure( void ){ return have_target_pressure; }
87 +  short int haveQmass( void )         { return have_q_mass; }
88 +  short int haveTauThermostat( void ) { return have_tau_thermostat;}
89 +  short int haveTauBarostat( void )   { return have_tau_barostat;}
90 +  short int haveZconstraintTime(void) { return have_zcons_time; }
91 +  short int haveZconstraints( void )  { return have_zConstraints;}
92 +  short int haveZconsTol(void) {return have_zcons_tol;}
93    
94    /* other accessors */
95    Component** getComponents( void ) { return components; }
96 +  ZconStamp** getZconStamp( void ) { return zConstraints; }
97    
98   private:
99    
# Line 77 | Line 107 | class Globals{ (public)
107    
108    Component* current_component;
109    Component** components; // the array of components
110 +
111 +  ZconStamp* current_zConstraint;
112 +  ZconStamp** zConstraints; // the array of zConstraints
113 +
114    char force_field[100];
115    int n_components;
116 +  int n_zConstraints;
117    double target_temp;
118 +  double target_pressure;
119    char ensemble[100];
120    char mixingRule[100];
121    double dt;
# Line 93 | Line 129 | class Globals{ (public)
129    double sample_time;
130    double status_time;
131    double thermal_time;
132 <  double rRF;
132 >  double ecr;
133 >  double est;
134    double dielectric;
135    int tempSet;
136    int usePBC;
137 +  int useRF;
138 +  double q_mass;
139 +  double tau_thermostat;
140 +  double tau_barostat;
141 +  double zcons_time;    
142 +  double zcons_tol;
143  
144    //required arguments
145    short int have_force_field, have_n_components, have_target_temp;
146 <  short int have_ensemble, have_dt, have_run_time;
146 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
147    
148    // optional arguments
149    short int have_initial_config, have_final_config, have_n_mol;
150    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
151 <  short int have_sample_time, have_status_time, have_rrf, have_dielectric;
152 <  short int have_tempSet, have_thermal_time;
153 <  
151 >  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
152 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
153 >  short int have_tau_thermostat, have_tau_barostat;
154 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
155  
156   };
157  

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