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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 1153 by gezelter, Tue May 11 04:21:52 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 44 | Line 42 | class Globals{ (public)
42    char*  getEnsemble( void )        { return ensemble; }
43    double getDt( void )              { return dt; }
44    double getRunTime( void )         { return run_time; }
45 <  
48 <
45 >
46    int    getNzConstraints( void )   { return n_zConstraints; }
47 <  char*  getInitialConfig( void )   { std::cerr << "giving away " << initial_config << "\n"; return initial_config; }
47 >  char*  getInitialConfig( void )   { return initial_config; }
48    char*  getFinalConfig( void )     { return final_config; }
49    int    getNMol( void )            { return n_mol; }
50    double getDensity( void )         { return density; }
# Line 57 | Line 54 | class Globals{ (public)
54    double getBoxZ( void )            { return box_z; }
55    double getSampleTime( void )      { return sample_time; }
56    double getStatusTime( void )      { return status_time; }
57 +  double getResetTime( void )       { return resetTime; }
58    double getThermalTime( void )     { return thermal_time; }
59    double getDielectric( void )      { return dielectric; }
60 <  double getECR( void)              { return ecr; }
61 <  double getEST( void)              { return est; }
60 >  double getRcut( void )            { return rcut; }
61 >  double getRsw( void )             { return rsw; }
62    int    getTempSet( void )         { return tempSet; }
63 <  int    getPBC( void )             { return usePBC;}
64 <  int    getUseRF( void )           { return useRF;}
65 <  char*  getMixingRule( void)       { return mixingRule;}
66 <  double getZconsTime(void)         { return zcons_time;}
67 <  double getZconsTol(void)    { return zcons_tol;}
68 <  
63 >  int    getUseInitTime( void )     { return useInitTime; }
64 >  int    getUseInitXSstate( void )  { return useInitXSstate; }
65 >  double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
66 >  int    getPBC( void )             { return usePBC; }
67 >  int    getUseRF( void )           { return useRF; }
68 >  char*  getMixingRule( void)       { return mixingRule; }
69 >  double getZconsTime(void)         { return zcons_time; }
70 >  double getZconsTol(void)          { return zcons_tol; }
71 >  char*  getZconsForcePolicy(void)  { return zconsForcePolicy; }
72 >  double getZconsGap(void)          { return zcons_gap; }
73 >  double getZconsFixtime(void)      { return zcons_fixtime; }
74 >  int    getZconsUsingSMD(void)     { return zcons_using_smd; }
75 >  int    getSeed(void)              { return seed; }
76 >  char*  getMinimizer(void)         { return minimizer_name; }
77 >  int    getMinMaxIter(void)        { return minimizer_maxiteration; }
78 >  int    getMinWriteFrq(void)       { return minimizer_writefrq; }
79 >  double getMinStepSize(void)       { return minimizer_stepsize; }
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    short int haveInitialConfig( void ) { return have_initial_config; }
86    short int haveFinalConfig( void )   { return have_final_config; }
87    short int haveNMol( void )          { return have_n_mol; }
# Line 77 | Line 91 | class Globals{ (public)
91    short int haveBoxY( void )          { return have_box_y; }
92    short int haveBoxZ( void )          { return have_box_z; }
93    short int haveSampleTime( void )    { return have_sample_time; }
94 +  short int haveResetTime( void )     { return have_reset_time; }
95    short int haveStatusTime( void )    { return have_status_time; }
96    short int haveThermalTime( void )   { return have_thermal_time; }
97 <  short int haveECR( void )           { return have_ecr; }
98 <  short int haveEST( void )           { return have_est; }
97 >  short int haveRcut( void )          { return have_rcut; }
98 >  short int haveRsw( void )           { return have_rsw; }
99    short int haveDielectric( void )    { return have_dielectric; }
100    short int haveTempSet( void )       { return have_tempSet; }
101    short int haveTargetPressure( void ){ return have_target_pressure; }
102    short int haveQmass( void )         { return have_q_mass; }
103 <  short int haveTauThermostat( void ) { return have_tau_thermostat;}
104 <  short int haveTauBarostat( void )   { return have_tau_barostat;}
103 >  short int haveTauThermostat( void ) { return have_tau_thermostat; }
104 >  short int haveTauBarostat( void )   { return have_tau_barostat; }
105    short int haveZconstraintTime(void) { return have_zcons_time; }
106 <  short int haveZconstraints( void )  { return have_zConstraints;}
107 <  short int haveZconsTol(void) {return have_zcons_tol;}
108 <  
106 >  short int haveZconstraints( void )  { return have_zConstraints; }
107 >  short int haveZconsTol(void)        { return have_zcons_tol; }
108 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy; }
109 >  short int haveZConsGap(void)        { return have_zcons_gap; }
110 >  short int haveZConsFixTime(void)    { return have_zcons_fixtime; }
111 >  short int haveZConsUsingSMD(void)   { return have_zcons_using_smd; }  
112 >  short int haveSeed(void)            { return have_seed; }
113 >  short int haveMinimizer(void)       { return have_minimizer; }
114 >  short int haveMinMaxIter(void)      { return have_minimizer_maxiteration; }
115 >  short int haveMinWriteFrq(void)     { return have_minimizer_writefrq; }
116 >  short int haveMinStepSize(void)     { return have_minimizer_stepsize; }
117 >  short int haveMinFTol(void)         { return have_minimizer_ftol; }
118 >  short int haveMinGTol(void)         { return have_minimizer_gtol; }
119 >  short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
120 >  short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
121 >
122    /* other accessors */
123 <  Component** getComponents( void ) { return components; }
124 <  ZconStamp** getZconStamp( void ) { return zConstraints; }
123 >  Component** getComponents( void )   { return components; }
124 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
125    
126   private:
127    
128 <  static const int hash_size = 23;
129 <  static const int hash_shift = 4;
128 >  int hash_size;
129 >  int hash_shift;
130    int hash( char* text );
131    void addHash( char* text, int token );
132    LinkedCommand** command_table;
# Line 128 | Line 156 | class Globals{ (public)
156    double box_x, box_y, box_z;
157    double sample_time;
158    double status_time;
159 +  double resetTime;
160 +  double orthoBoxTolerance;
161    double thermal_time;
162 <  double ecr;
163 <  double est;
162 >  double rcut;
163 >  double rsw;
164    double dielectric;
165    int tempSet;
166 +  int useInitTime;
167 +  int useInitXSstate;
168    int usePBC;
169    int useRF;
170    double q_mass;
# Line 140 | Line 172 | class Globals{ (public)
172    double tau_barostat;
173    double zcons_time;    
174    double zcons_tol;
175 <
175 >  char zconsForcePolicy[100];
176 >  double zcons_gap;
177 >  double zcons_fixtime;
178 >  int zcons_using_smd;
179 >  
180 >  int seed;
181 >  char minimizer_name[100];
182 >  int minimizer_maxiteration;
183 >  int minimizer_writefrq;
184 >  double minimizer_stepsize;
185 >  double minimizer_ftol;
186 >  double minimizer_gtol;
187 >  double minimizer_ls_tol;
188 >  int minimizer_ls_maxiteration;
189    //required arguments
190    short int have_force_field, have_n_components, have_target_temp;
191    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 148 | Line 193 | class Globals{ (public)
193    // optional arguments
194    short int have_initial_config, have_final_config, have_n_mol;
195    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
196 <  short int have_sample_time, have_status_time, have_ecr, have_dielectric;
197 <  short int have_tempSet, have_thermal_time, have_est, have_q_mass;
196 >  short int have_sample_time, have_status_time, have_rcut, have_dielectric;
197 >  short int have_tempSet, have_thermal_time, have_rsw, have_q_mass;
198    short int have_tau_thermostat, have_tau_barostat;
199 <  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
200 <
199 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
200 >  short int have_zcons_tol, have_seed;
201 >  short int have_zcons_force_policy, have_reset_time;
202 >  short int have_zcons_gap, have_zcons_fixtime;
203 >  short int have_zcons_using_smd;
204 >  short int have_minimizer, have_minimizer_maxiteration;
205 >  short int have_minimizer_writefrq, have_minimizer_stepsize;
206 >  short int have_minimizer_ftol, have_minimizer_gtol;
207 >  short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
208   };
209  
210   #endif

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