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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 828 by gezelter, Tue Oct 28 16:03:06 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    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 77 | 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; }
# Line 90 | Line 93 | class Globals{ (public)
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 <  
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 128 | 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;
# Line 140 | Line 146 | class Globals{ (public)
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 151 | Line 159 | class Globals{ (public)
159    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
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, have_zcons_tol;  
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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