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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 693 by tim, Wed Aug 13 19:21:53 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 20 | Line 23 | class Globals{ (public)
23    
24    int newComponent( event* the_event );
25    int componentAssign( event* the_event );
23 –  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 37 | Line 43 | class Globals{ (public)
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 55 | 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 <  vector<int> getIndexOfAllZConsMols(void){ return zconsMolIndex;}
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 77 | Line 85 | class Globals{ (public)
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 haveZConsTime(void)       { return have_zcons_time;}
89 <  short int haveIndexOfAllZConsMols() { return have_index_of_all_zcons_mols;}
90 <
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 96 | 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 122 | Line 136 | class Globals{ (public)
136    double q_mass;
137    double tau_thermostat;
138    double tau_barostat;
139 <  double zcons_time;
140 <  vector<int> zconsMolIndex;
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 135 | Line 149 | class Globals{ (public)
149    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
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_index_of_all_zcons_mols;  
152 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
153  
154   };
155  

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