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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 465 by gezelter, Mon Apr 7 14:30:12 2003 UTC vs.
Revision 828 by gezelter, Tue Oct 28 16:03:06 2003 UTC

# Line 1 | Line 1
1   #ifndef __GLOBALS_H__
2   #define __GLOBALS_H__
3  
4 < #include <cstdlib>
4 > #include <iostream>
5  
6 + #include <stdlib.h>
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 27 | Line 36 | class Globals{ (public)
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 41 | 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 getECR( void)              { return ecr; }
62    double getEST( void)              { return est; }
63    int    getTempSet( void )         { return tempSet; }
64 +  int    getUseInitTime( void )         { return useInitTime; }
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 +  char* getZconsForcePolicy(void)  { return zconsForcePolicy;}
71 +  int getSeed(void) { return seed;}
72    
73    short int haveInitialConfig( void ) { return have_initial_config; }
74    short int haveFinalConfig( void )   { return have_final_config; }
# Line 59 | Line 79 | class Globals{ (public)
79    short int haveBoxY( void )          { return have_box_y; }
80    short int haveBoxZ( void )          { return have_box_z; }
81    short int haveSampleTime( void )    { return have_sample_time; }
82 +  short int haveResetTime( void )     { return have_reset_time; }
83    short int haveStatusTime( void )    { return have_status_time; }
84    short int haveThermalTime( void )   { return have_thermal_time; }
85    short int haveECR( void )           { return have_ecr; }
86    short int haveEST( void )           { return have_est; }
87    short int haveDielectric( void )    { return have_dielectric; }
88    short int haveTempSet( void )       { return have_tempSet; }
89 <  
89 >  short int haveTargetPressure( void ){ return have_target_pressure; }
90 >  short int haveQmass( void )         { return have_q_mass; }
91 >  short int haveTauThermostat( void ) { return have_tau_thermostat;}
92 >  short int haveTauBarostat( void )   { return have_tau_barostat;}
93 >  short int haveZconstraintTime(void) { return have_zcons_time; }
94 >  short int haveZconstraints( void )  { return have_zConstraints;}
95 >  short int haveZconsTol(void) {return have_zcons_tol;}
96 >  short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
97 >  short int haveSeed(void) { return have_seed;}
98    /* other accessors */
99    Component** getComponents( void ) { return components; }
100 +  ZconStamp** getZconStamp( void ) { return zConstraints; }
101    
102   private:
103    
104 <  static const int hash_size = 23;
105 <  static const int hash_shift = 4;
104 >  int hash_size;
105 >  int hash_shift;
106    int hash( char* text );
107    void addHash( char* text, int token );
108    LinkedCommand** command_table;
# Line 81 | Line 111 | class Globals{ (public)
111    
112    Component* current_component;
113    Component** components; // the array of components
114 +
115 +  ZconStamp* current_zConstraint;
116 +  ZconStamp** zConstraints; // the array of zConstraints
117 +
118    char force_field[100];
119    int n_components;
120 +  int n_zConstraints;
121    double target_temp;
122    double target_pressure;
123    char ensemble[100];
# Line 97 | Line 132 | class Globals{ (public)
132    double box_x, box_y, box_z;
133    double sample_time;
134    double status_time;
135 +  double resetTime;
136    double thermal_time;
137    double ecr;
138    double est;
139    double dielectric;
140    int tempSet;
141 +  int useInitTime;
142    int usePBC;
143    int useRF;
144 +  double q_mass;
145 +  double tau_thermostat;
146 +  double tau_barostat;
147 +  double zcons_time;    
148 +  double zcons_tol;
149 +  char zconsForcePolicy[100];
150 +  int seed;
151  
152    //required arguments
153    short int have_force_field, have_n_components, have_target_temp;
# Line 113 | Line 157 | class Globals{ (public)
157    short int have_initial_config, have_final_config, have_n_mol;
158    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
159    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
160 <  short int have_tempSet, have_thermal_time, have_est;
161 <  
160 >  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
161 >  short int have_tau_thermostat, have_tau_barostat;
162 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
163 >  short int have_zcons_tol, have_seed;  
164 >  short int have_zcons_force_policy, have_reset_time;
165  
166   };
167  

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