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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 811 by mmeineke, Tue Oct 21 19:33:19 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 55 | 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; }
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; }
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;}
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 92 | 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 <  short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
100 <  short int haveSeed(void) { return have_seed;}
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    
# Line 133 | Line 137 | class Globals{ (public)
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 148 | Line 154 | class Globals{ (public)
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 160 | Line 167 | class Globals{ (public)
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;
170 <  short int have_zcons_tol, have_seed;  
170 >  short int have_zcons_tol, have_seed, have_ljrcut;  
171    short int have_zcons_force_policy, have_reset_time;
172  
173   };

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