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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 474 by gezelter, Mon Apr 7 21:42:19 2003 UTC vs.
Revision 957 by gezelter, Mon Jan 19 16:08:21 2004 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 28 | Line 37 | class Globals{ (public)
37    double getTargetTemp( void )      { return target_temp; }
38    double getTargetPressure( void )  { return target_pressure; }
39    double getQmass( void )           { return q_mass; }
40 <  double getTauRelax( void )        { return tau_relax; }
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 43 | 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    getUseInitXSstate( void )    { return useInitXSstate; }
66 +  double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
67    int    getPBC( void )             { return usePBC;}
68    int    getUseRF( void )           { return useRF;}
69    char*  getMixingRule( void)       { return mixingRule;}
70 +  double getZconsTime(void)         { return zcons_time;}
71 +  double getZconsTol(void)          { return zcons_tol;}
72 +  char*  getZconsForcePolicy(void)  { return zconsForcePolicy;}
73 +  int    getSeed(void)              { return seed;}
74 +  double getLJrcut(void)            { return LJrcut;}
75    
76    short int haveInitialConfig( void ) { return have_initial_config; }
77    short int haveFinalConfig( void )   { return have_final_config; }
# Line 61 | Line 82 | class Globals{ (public)
82    short int haveBoxY( void )          { return have_box_y; }
83    short int haveBoxZ( void )          { return have_box_z; }
84    short int haveSampleTime( void )    { return have_sample_time; }
85 +  short int haveResetTime( void )     { return have_reset_time; }
86    short int haveStatusTime( void )    { return have_status_time; }
87    short int haveThermalTime( void )   { return have_thermal_time; }
88    short int haveECR( void )           { return have_ecr; }
# Line 69 | Line 91 | class Globals{ (public)
91    short int haveTempSet( void )       { return have_tempSet; }
92    short int haveTargetPressure( void ){ return have_target_pressure; }
93    short int haveQmass( void )         { return have_q_mass; }
94 <  short int haveTauRelax( void )      { return have_tau_relax;}
95 <  
94 >  short int haveTauThermostat( void ) { return have_tau_thermostat;}
95 >  short int haveTauBarostat( void )   { return have_tau_barostat;}
96 >  short int haveZconstraintTime(void) { return have_zcons_time; }
97 >  short int haveZconstraints( void )  { return have_zConstraints;}
98 >  short int haveZconsTol(void)        { return have_zcons_tol;}
99 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
100 >  short int haveSeed(void)            { return have_seed;}
101 >  short int haveLJrcut(void)          { return have_ljrcut;}
102    /* other accessors */
103 <  Component** getComponents( void ) { return components; }
103 >  Component** getComponents( void )   { return components; }
104 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
105    
106   private:
107    
108 <  static const int hash_size = 23;
109 <  static const int hash_shift = 4;
108 >  int hash_size;
109 >  int hash_shift;
110    int hash( char* text );
111    void addHash( char* text, int token );
112    LinkedCommand** command_table;
# Line 86 | Line 115 | class Globals{ (public)
115    
116    Component* current_component;
117    Component** components; // the array of components
118 +
119 +  ZconStamp* current_zConstraint;
120 +  ZconStamp** zConstraints; // the array of zConstraints
121 +
122    char force_field[100];
123    int n_components;
124 +  int n_zConstraints;
125    double target_temp;
126    double target_pressure;
127    char ensemble[100];
# Line 102 | Line 136 | class Globals{ (public)
136    double box_x, box_y, box_z;
137    double sample_time;
138    double status_time;
139 +  double resetTime;
140 +  double orthoBoxTolerance;
141    double thermal_time;
142    double ecr;
143    double est;
144    double dielectric;
145    int tempSet;
146 +  int useInitTime;
147 +  int useInitXSstate;
148    int usePBC;
149    int useRF;
150    double q_mass;
151 <  double tau_relax;
151 >  double tau_thermostat;
152 >  double tau_barostat;
153 >  double zcons_time;    
154 >  double zcons_tol;
155 >  char zconsForcePolicy[100];
156 >  int seed;
157 >  double LJrcut;
158  
159    //required arguments
160    short int have_force_field, have_n_components, have_target_temp;
# Line 121 | Line 165 | class Globals{ (public)
165    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
166    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
167    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
168 <  short int have_tau_relax;
169 <  
168 >  short int have_tau_thermostat, have_tau_barostat;
169 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
170 >  short int have_zcons_tol, have_seed, have_ljrcut;  
171 >  short int have_zcons_force_policy, have_reset_time;
172  
173   };
174  

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