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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 659 by tim, Thu Jul 31 15:38:08 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  
# Line 8 | Line 10
10   #include "Component.hpp"
11   #include "LinkedCommand.hpp"
12   #include "MakeStamps.hpp"
13 + #include "ZconStamp.hpp"
14  
15   using namespace std;
16  
# Line 17 | Line 20 | class Globals{ (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 );
23 –  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 37 | Line 45 | class Globals{ (public)
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 55 | Line 65 | class Globals{ (public)
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 <  vector<int> getIndexOfAllZConsMols(void){ return zconsMolIndex;}
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 77 | Line 87 | class Globals{ (public)
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 haveZConsTime(void)       { return have_zcons_time;}
91 <  short int haveIndexOfAllZConsMols() { return have_index_of_all_zcons_mols;}
92 <
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 96 | 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];
# Line 122 | Line 138 | class Globals{ (public)
138    double q_mass;
139    double tau_thermostat;
140    double tau_barostat;
141 <  double zcons_time;
142 <  vector<int> zconsMolIndex;
141 >  double zcons_time;    
142 >  double zcons_tol;
143  
144    //required arguments
145    short int have_force_field, have_n_components, have_target_temp;
# Line 135 | Line 151 | class Globals{ (public)
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_index_of_all_zcons_mols;  
154 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
155  
156   };
157  

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