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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 689 by tim, Tue Aug 12 19:56:49 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

# Line 3 | Line 3
3  
4   #include <iostream>
5  
6 < #include <cstdlib>
6 > #include <stdlib.h>
7   #include <vector>
8  
9   #include "BASS_interface.h"
# Line 20 | Line 20 | class Globals{ (public)
20    
21    Globals();
22    ~Globals();
23 –
24 –  void printIC( void ) { std::cerr << "initialConfig = " << initial_config << "\n"; }
23    
24    int newComponent( event* the_event );
25    int componentAssign( event* the_event );
# Line 47 | Line 45 | class Globals{ (public)
45    
46  
47    int    getNzConstraints( void )   { return n_zConstraints; }
48 <  char*  getInitialConfig( void )   { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
48 >  char*  getInitialConfig( void )   { return initial_config; }
49    char*  getFinalConfig( void )     { return final_config; }
50    int    getNMol( void )            { return n_mol; }
51    double getDensity( void )         { return density; }
# Line 57 | 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;}
71 >  double getZconsTol(void)          { return zcons_tol;}
72 >  char*  getZconsForcePolicy(void)  { return zconsForcePolicy;}
73 >  int    getSeed(void)              { return seed;}
74    
75    short int haveInitialConfig( void ) { return have_initial_config; }
76    short int haveFinalConfig( void )   { return have_final_config; }
# Line 77 | Line 81 | class Globals{ (public)
81    short int haveBoxY( void )          { return have_box_y; }
82    short int haveBoxZ( void )          { return have_box_z; }
83    short int haveSampleTime( void )    { return have_sample_time; }
84 +  short int haveResetTime( void )     { return have_reset_time; }
85    short int haveStatusTime( void )    { return have_status_time; }
86    short int haveThermalTime( void )   { return have_thermal_time; }
87    short int haveECR( void )           { return have_ecr; }
# Line 89 | Line 94 | class Globals{ (public)
94    short int haveTauBarostat( void )   { return have_tau_barostat;}
95    short int haveZconstraintTime(void) { return have_zcons_time; }
96    short int haveZconstraints( void )  { return have_zConstraints;}
97 <  short int haveZconsTol(void) {return have_zcons_tol;}
98 <  
97 >  short int haveZconsTol(void)        { return have_zcons_tol;}
98 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
99 >  short int haveSeed(void)            { return have_seed;}
100    /* other accessors */
101 <  Component** getComponents( void ) { return components; }
102 <  ZconStamp** getZconStamp( void ) { return zConstraints; }
101 >  Component** getComponents( void )   { return components; }
102 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
103    
104   private:
105    
106 <  static const int hash_size = 23;
107 <  static const int hash_shift = 4;
106 >  int hash_size;
107 >  int hash_shift;
108    int hash( char* text );
109    void addHash( char* text, int token );
110    LinkedCommand** command_table;
# Line 128 | Line 134 | class Globals{ (public)
134    double box_x, box_y, box_z;
135    double sample_time;
136    double status_time;
137 +  double resetTime;
138 +  double orthoBoxTolerance;
139    double thermal_time;
140    double ecr;
141    double est;
142    double dielectric;
143    int tempSet;
144 +  int useInitTime;
145 +  int useInitXSstate;
146    int usePBC;
147    int useRF;
148    double q_mass;
# Line 140 | Line 150 | class Globals{ (public)
150    double tau_barostat;
151    double zcons_time;    
152    double zcons_tol;
153 +  char zconsForcePolicy[100];
154 +  int seed;
155  
156    //required arguments
157    short int have_force_field, have_n_components, have_target_temp;
# Line 151 | Line 163 | class Globals{ (public)
163    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
164    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
165    short int have_tau_thermostat, have_tau_barostat;
166 <  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
166 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
167 >  short int have_zcons_tol, have_seed;  
168 >  short int have_zcons_force_policy, have_reset_time;
169  
170   };
171  

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