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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 745 by mmeineke, Thu Sep 4 21:48:07 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:
# Line 17 | Line 23 | class Globals{ (public)
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 26 | Line 35 | class Globals{ (public)
35    char*  getForceField( void )      { return force_field; }
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 40 | Line 55 | class Globals{ (public)
55    double getBoxZ( void )            { return box_z; }
56    double getSampleTime( void )      { return sample_time; }
57    double getStatusTime( void )      { return status_time; }
58 +  double getResetTime( void )      { return resetTime; }
59    double getThermalTime( void )     { return thermal_time; }
60    double getDielectric( void )      { return dielectric; }
61 <  double getRRF( void)              { return rRF; }
61 >  double getECR( void)              { return ecr; }
62 >  double getEST( void)              { return est; }
63    int    getTempSet( void )         { return tempSet; }
64    int    getPBC( void )             { return usePBC;}
65 +  int    getUseRF( void )           { return useRF;}
66    char*  getMixingRule( void)       { return mixingRule;}
67 +  double getZconsTime(void)         { return zcons_time;}
68 +  double getZconsTol(void)    { return zcons_tol;}
69 +  char* getZconsForcePolicy(void)  { return zconsForcePolicy;}
70 +  int getSeed(void) { return seed;}
71    
72    short int haveInitialConfig( void ) { return have_initial_config; }
73    short int haveFinalConfig( void )   { return have_final_config; }
# Line 56 | Line 78 | class Globals{ (public)
78    short int haveBoxY( void )          { return have_box_y; }
79    short int haveBoxZ( void )          { return have_box_z; }
80    short int haveSampleTime( void )    { return have_sample_time; }
81 +  short int haveResetTime( void )     { return have_reset_time; }
82    short int haveStatusTime( void )    { return have_status_time; }
83    short int haveThermalTime( void )   { return have_thermal_time; }
84 <  short int haveRRF( void )           { return have_rrf; }
84 >  short int haveECR( void )           { return have_ecr; }
85 >  short int haveEST( void )           { return have_est; }
86    short int haveDielectric( void )    { return have_dielectric; }
87    short int haveTempSet( void )       { return have_tempSet; }
88 <  
88 >  short int haveTargetPressure( void ){ return have_target_pressure; }
89 >  short int haveQmass( void )         { return have_q_mass; }
90 >  short int haveTauThermostat( void ) { return have_tau_thermostat;}
91 >  short int haveTauBarostat( void )   { return have_tau_barostat;}
92 >  short int haveZconstraintTime(void) { return have_zcons_time; }
93 >  short int haveZconstraints( void )  { return have_zConstraints;}
94 >  short int haveZconsTol(void) {return have_zcons_tol;}
95 >  short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
96 >  short int haveSeed(void) { return have_seed;}
97    /* other accessors */
98    Component** getComponents( void ) { return components; }
99 +  ZconStamp** getZconStamp( void ) { return zConstraints; }
100    
101   private:
102    
# Line 77 | Line 110 | class Globals{ (public)
110    
111    Component* current_component;
112    Component** components; // the array of components
113 +
114 +  ZconStamp* current_zConstraint;
115 +  ZconStamp** zConstraints; // the array of zConstraints
116 +
117    char force_field[100];
118    int n_components;
119 +  int n_zConstraints;
120    double target_temp;
121 +  double target_pressure;
122    char ensemble[100];
123    char mixingRule[100];
124    double dt;
# Line 92 | Line 131 | class Globals{ (public)
131    double box_x, box_y, box_z;
132    double sample_time;
133    double status_time;
134 +  double resetTime;
135    double thermal_time;
136 <  double rRF;
136 >  double ecr;
137 >  double est;
138    double dielectric;
139    int tempSet;
140    int usePBC;
141 +  int useRF;
142 +  double q_mass;
143 +  double tau_thermostat;
144 +  double tau_barostat;
145 +  double zcons_time;    
146 +  double zcons_tol;
147 +  char zconsForcePolicy[100];
148 +  int seed;
149  
150    //required arguments
151    short int have_force_field, have_n_components, have_target_temp;
152 <  short int have_ensemble, have_dt, have_run_time;
152 >  short int have_target_pressure, have_ensemble, have_dt, have_run_time;
153    
154    // optional arguments
155    short int have_initial_config, have_final_config, have_n_mol;
156    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
157 <  short int have_sample_time, have_status_time, have_rrf, have_dielectric;
158 <  short int have_tempSet, have_thermal_time;
159 <  
157 >  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
158 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
159 >  short int have_tau_thermostat, have_tau_barostat;
160 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
161 >  short int have_zcons_tol, have_seed;  
162 >  short int have_zcons_force_policy, have_reset_time;
163  
164   };
165  

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