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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 1137 by gezelter, Wed Apr 28 21:39:12 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 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    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;}
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 +  int getUseMolecularCutoffs( void ) {return useMolecularCutoffs;}
90 +  
91    short int haveInitialConfig( void ) { return have_initial_config; }
92    short int haveFinalConfig( void )   { return have_final_config; }
93    short int haveNMol( void )          { return have_n_mol; }
# Line 77 | Line 97 | class Globals{ (public)
97    short int haveBoxY( void )          { return have_box_y; }
98    short int haveBoxZ( void )          { return have_box_z; }
99    short int haveSampleTime( void )    { return have_sample_time; }
100 +  short int haveResetTime( void )     { return have_reset_time; }
101    short int haveStatusTime( void )    { return have_status_time; }
102    short int haveThermalTime( void )   { return have_thermal_time; }
103    short int haveECR( void )           { return have_ecr; }
# Line 89 | Line 110 | class Globals{ (public)
110    short int haveTauBarostat( void )   { return have_tau_barostat;}
111    short int haveZconstraintTime(void) { return have_zcons_time; }
112    short int haveZconstraints( void )  { return have_zConstraints;}
113 <  short int haveZconsTol(void) {return have_zcons_tol;}
113 >  short int haveZconsTol(void)        { return have_zcons_tol;}
114 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy;}
115 >  short int haveZConsGap(void) {return have_zcons_gap;}
116 >  short int haveZConsFixTime(void) {return have_zcons_fixtime;}
117 >  short int haveZConsUsingSMD(void) {return have_zcons_using_smd;}
118    
119 +  short int haveSeed(void)            { return have_seed;}
120 +  short int haveLJrcut(void)          { return have_ljrcut;}
121 +  short int haveMinimizer(void) { return have_minimizer;}
122 +  short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
123 +  short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
124 +  short int haveMinStepSize(void) {return have_minimizer_stepsize;}
125 +  short int haveMinFTol(void) {return have_minimizer_ftol;}
126 +  short int haveMinGTol(void) {return have_minimizer_gtol;}
127 +  short int haveMinLSTol(void) {return have_minimizer_ls_tol;}
128 +  short int haveMinLSMaxIter(void) {return have_minimizer_ls_maxiteration;}
129 +  short int haveUseMolecularCutoffs(void) {return have_use_molecular_cutoffs;}
130 +
131    /* other accessors */
132 <  Component** getComponents( void ) { return components; }
133 <  ZconStamp** getZconStamp( void ) { return zConstraints; }
132 >  Component** getComponents( void )   { return components; }
133 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
134    
135   private:
136    
137 <  static const int hash_size = 23;
138 <  static const int hash_shift = 4;
137 >  int hash_size;
138 >  int hash_shift;
139    int hash( char* text );
140    void addHash( char* text, int token );
141    LinkedCommand** command_table;
# Line 128 | Line 165 | class Globals{ (public)
165    double box_x, box_y, box_z;
166    double sample_time;
167    double status_time;
168 +  double resetTime;
169 +  double orthoBoxTolerance;
170    double thermal_time;
171    double ecr;
172    double est;
173    double dielectric;
174    int tempSet;
175 +  int useInitTime;
176 +  int useInitXSstate;
177    int usePBC;
178    int useRF;
179 +  int useMolecularCutoffs;
180    double q_mass;
181    double tau_thermostat;
182    double tau_barostat;
183    double zcons_time;    
184    double zcons_tol;
185 <
185 >  char zconsForcePolicy[100];
186 >  double zcons_gap;
187 >  double zcons_fixtime;
188 >  int zcons_using_smd;
189 >  
190 >  int seed;
191 >  double LJrcut;
192 >  char minimizer_name[100];
193 >  int minimizer_maxiteration;
194 >  int minimizer_writefrq;
195 >  double minimizer_stepsize;
196 >  double minimizer_ftol;
197 >  double minimizer_gtol;
198 >  double minimizer_ls_tol;
199 >  int minimizer_ls_maxiteration;
200    //required arguments
201    short int have_force_field, have_n_components, have_target_temp;
202    short int have_target_pressure, have_ensemble, have_dt, have_run_time;
# Line 151 | Line 207 | class Globals{ (public)
207    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
208    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
209    short int have_tau_thermostat, have_tau_barostat;
210 <  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
211 <
210 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
211 >  short int have_zcons_tol, have_seed, have_ljrcut;  
212 >  short int have_zcons_force_policy, have_reset_time;
213 >  short int have_zcons_gap, have_zcons_fixtime;
214 >  short int have_zcons_using_smd;
215 >  short int have_minimizer, have_minimizer_maxiteration;
216 >  short int have_minimizer_writefrq, have_minimizer_stepsize;
217 >  short int have_minimizer_ftol, have_minimizer_gtol;
218 >  short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
219 >  short int have_use_molecular_cutoffs;
220   };
221  
222   #endif

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