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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 1093 by tim, Wed Mar 17 14:22:59 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 >  double getZconsGap(void) {return zcons_gap;}
74 >  double getZconsFixtime(void) {return zcons_fixtime;}
75 >  int getZconsUsingSMD(void) {return zcons_using_smd;}
76    
77 +  int    getSeed(void)              { return seed;}
78 +  double getLJrcut(void)            { return LJrcut;}
79 +
80 +  char* getMinimizer(void) { return minimizer_name;}
81 +  int getMinMaxIter(void) {return minimizer_maxiteration;}
82 +  int getMinWriteFrq(void) {return minimizer_writefrq;}
83 +  double getMinStepSize(void) {return minimizer_stepsize;}
84 +  double getMinFTol(void) {return minimizer_ftol;}
85 +  double getMinGTol(void) {return minimizer_gtol;}
86 +  double getMinLSTol(void) {return minimizer_ls_tol;}
87 +  int getMinLSMaxIter(void) {return minimizer_ls_maxiteration;}
88 +  
89 +  
90    short int haveInitialConfig( void ) { return have_initial_config; }
91    short int haveFinalConfig( void )   { return have_final_config; }
92    short int haveNMol( void )          { return have_n_mol; }
# Line 91 | Line 109 | class Globals{ (public)
109    short int haveTauBarostat( void )   { return have_tau_barostat;}
110    short int haveZconstraintTime(void) { return have_zcons_time; }
111    short int haveZconstraints( void )  { return have_zConstraints;}
112 <  short int haveZconsTol(void) {return have_zcons_tol;}
113 <  short int haveZconsForcePolicy(void) { return have_zcons_force_policy;}
114 <  short int haveSeed(void) { return have_seed;}
112 >  short int haveZconsTol(void)        { return have_zcons_tol;}
113 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
114 >  short int haveZConsGap(void) {return have_zcons_gap;}
115 >  short int haveZConsFixTime(void) {return have_zcons_fixtime;}
116 >  short int haveZConsUsingSMD(void) {return have_zcons_using_smd;}
117 >  
118 >  short int haveSeed(void)            { return have_seed;}
119 >  short int haveLJrcut(void)          { return have_ljrcut;}
120 >  short int haveMinimizer(void) { return have_minimizer;}
121 >  short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
122 >  short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
123 >  short int haveMinStepSize(void) {return have_minimizer_stepsize;}
124 >  short int haveMinFTol(void) {return have_minimizer_ftol;}
125 >  short int haveMinGTol(void) {return have_minimizer_gtol;}
126 >  short int haveMinLSTol(void) {return have_minimizer_ls_tol;}
127 >  short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;}
128    /* other accessors */
129 <  Component** getComponents( void ) { return components; }
130 <  ZconStamp** getZconStamp( void ) { return zConstraints; }
129 >  Component** getComponents( void )   { return components; }
130 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
131    
132   private:
133    
# Line 132 | Line 163 | class Globals{ (public)
163    double sample_time;
164    double status_time;
165    double resetTime;
166 +  double orthoBoxTolerance;
167    double thermal_time;
168    double ecr;
169    double est;
170    double dielectric;
171    int tempSet;
172 +  int useInitTime;
173 +  int useInitXSstate;
174    int usePBC;
175    int useRF;
176    double q_mass;
# Line 145 | Line 179 | class Globals{ (public)
179    double zcons_time;    
180    double zcons_tol;
181    char zconsForcePolicy[100];
182 +  double zcons_gap;
183 +  double zcons_fixtime;
184 +  int zcons_using_smd;
185 +  
186    int seed;
187 <
187 >  double LJrcut;
188 >  char minimizer_name[100];
189 >  int minimizer_maxiteration;
190 >  int minimizer_writefrq;
191 >  double minimizer_stepsize;
192 >  double minimizer_ftol;
193 >  double minimizer_gtol;
194 >  double minimizer_ls_tol;
195 >  int minimizer_ls_maxiteration;
196    //required arguments
197    short int have_force_field, have_n_components, have_target_temp;
198    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 158 | Line 204 | class Globals{ (public)
204    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
205    short int have_tau_thermostat, have_tau_barostat;
206    short int have_zcons_time, have_zConstraints, have_n_zConstraints;
207 <  short int have_zcons_tol, have_seed;  
207 >  short int have_zcons_tol, have_seed, have_ljrcut;  
208    short int have_zcons_force_policy, have_reset_time;
209 <
209 >  short int have_zcons_gap, have_zcons_fixtime;
210 >  short int have_zcons_using_smd;
211 >  short int have_minimizer, have_minimizer_maxiteration;
212 >  short int have_minimizer_writefrq, have_minimizer_stepsize;
213 >  short int have_minimizer_ftol, have_minimizer_gtol;
214 >  short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
215   };
216  
217   #endif

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