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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 957 by gezelter, Mon Jan 19 16:08:21 2004 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 >  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 77 | 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 89 | Line 95 | class Globals{ (public)
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 <  
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; }
104 <  ZconStamp** getZconStamp( void ) { return zConstraints; }
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 128 | 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;
# Line 140 | Line 152 | class Globals{ (public)
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 151 | Line 166 | class Globals{ (public)
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_thermostat, have_tau_barostat;
169 <  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
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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