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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 747 by gezelter, Fri Sep 5 21:28:52 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 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; }
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 >  char* getMinimizer(void) { return minimizer_name;}
77 >  int getMinMaxIter(void) {return minimizer_maxiteration;}
78 >  int getMinWriteFrq(void) {return minimizer_writefrq;}
79 >  int getMinResetFrq(void) {return minimizer_resetfrq;}
80 >  double getMinFTol(void) {return minimizer_ftol;}
81 >  double getMinGTol(void) {return minimizer_gtol;}
82 >  double getMinLSTol(void) {return minimizer_ls_tol;}
83 >  int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;}
84    
85 +  
86    short int haveInitialConfig( void ) { return have_initial_config; }
87    short int haveFinalConfig( void )   { return have_final_config; }
88    short int haveNMol( void )          { return have_n_mol; }
# Line 91 | Line 105 | class Globals{ (public)
105    short int haveTauBarostat( void )   { return have_tau_barostat;}
106    short int haveZconstraintTime(void) { return have_zcons_time; }
107    short int haveZconstraints( void )  { return have_zConstraints;}
108 <  short int haveZconsTol(void) {return have_zcons_tol;}
109 <  short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
110 <  short int haveSeed(void) { return have_seed;}
108 >  short int haveZconsTol(void)        { return have_zcons_tol;}
109 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
110 >  short int haveSeed(void)            { return have_seed;}
111 >  short int haveLJrcut(void)          { return have_ljrcut;}
112 >  short int haveMinimizer(void) { return have_minimizer;}
113 >  short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
114 >  short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
115 >  short int haveMinResetFrq(void) {return have_minimizer_resetfrq;}
116 >  short int haveMinFTol(void) {return have_minimizer_ftol;}
117 >  short int haveMinGTol(void) {return have_minimizer_gtol;}
118 >  short int haveMinLSTol(void) {return have_minimizer_ls_tol;}
119 >  short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;}
120    /* other accessors */
121 <  Component** getComponents( void ) { return components; }
122 <  ZconStamp** getZconStamp( void ) { return zConstraints; }
121 >  Component** getComponents( void )   { return components; }
122 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
123    
124   private:
125    
# Line 132 | Line 155 | class Globals{ (public)
155    double sample_time;
156    double status_time;
157    double resetTime;
158 +  double orthoBoxTolerance;
159    double thermal_time;
160    double ecr;
161    double est;
162    double dielectric;
163    int tempSet;
164 +  int useInitTime;
165 +  int useInitXSstate;
166    int usePBC;
167    int useRF;
168    double q_mass;
# Line 146 | Line 172 | class Globals{ (public)
172    double zcons_tol;
173    char zconsForcePolicy[100];
174    int seed;
175 <
175 >  double LJrcut;
176 >  char minimizer_name[100];
177 >  int minimizer_maxiteration;
178 >  int minimizer_writefrq;
179 >  int minimizer_resetfrq;
180 >  double minimizer_ftol;
181 >  double minimizer_gtol;
182 >  double minimizer_ls_tol;
183 >  int minimizer_ls_maxiteration;
184    //required arguments
185    short int have_force_field, have_n_components, have_target_temp;
186    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 158 | Line 192 | class Globals{ (public)
192    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
193    short int have_tau_thermostat, have_tau_barostat;
194    short int have_zcons_time, have_zConstraints, have_n_zConstraints;
195 <  short int have_zcons_tol, have_seed;  
195 >  short int have_zcons_tol, have_seed, have_ljrcut;  
196    short int have_zcons_force_policy, have_reset_time;
197 <
197 >  short int have_minimizer, have_minimizer_maxiteration;
198 >  short int have_minimizer_writefrq, have_minimizer_resetfrq;
199 >  short int have_minimizer_ftol, have_minimizer_gtol;
200 >  short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
201   };
202  
203   #endif

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