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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC vs.
Revision 1210 by chrisfen, Tue Jun 1 14:27:28 2004 UTC

# Line 1 | Line 1
1   #ifndef __GLOBALS_H__
2   #define __GLOBALS_H__
3  
4 < #include <cstdlib>
4 > #include <iostream>
5  
6 + #include <stdlib.h>
7 + #include <vector>
8 +
9   #include "BASS_interface.h"
10   #include "Component.hpp"
11   #include "LinkedCommand.hpp"
12   #include "MakeStamps.hpp"
13 + #include "ZconStamp.hpp"
14  
15 + using namespace std;
16 +
17   class Globals{
18    
19   public:
# Line 17 | Line 23 | class Globals{ (public)
23    
24    int newComponent( event* the_event );
25    int componentAssign( event* the_event );
20 –  int componentStartIndex( event* the_event );
26    int componentEnd( event* the_event );
27 +
28 +  int newZconstraint( event* the_event );
29 +  int zConstraintAssign( event* the_event );
30 +  int zConstraintEnd( event* the_event );
31    
32    int globalAssign( event* the_event );
33    int globalEnd( event* the_event );
# Line 33 | 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 <  
45 >
46 >  int    getNzConstraints( void )   { return n_zConstraints; }
47    char*  getInitialConfig( void )   { return initial_config; }
48    char*  getFinalConfig( void )     { return final_config; }
49    int    getNMol( void )            { return n_mol; }
# Line 44 | 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 <  
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 >  int    getUseSolidThermInt(void)  { return useSolidThermInt; }
85 >  int    getUseLiquidThermInt(void) { return useLiquidThermInt; }
86 >  double getThermIntLambda(void)    { return thermodynamic_integration_lambda; }
87 >  double getThermIntK(void)         { return thermodynamic_integration_k; }
88 >
89    short int haveInitialConfig( void ) { return have_initial_config; }
90    short int haveFinalConfig( void )   { return have_final_config; }
91    short int haveNMol( void )          { return have_n_mol; }
# Line 62 | Line 95 | class Globals{ (public)
95    short int haveBoxY( void )          { return have_box_y; }
96    short int haveBoxZ( void )          { return have_box_z; }
97    short int haveSampleTime( void )    { return have_sample_time; }
98 +  short int haveResetTime( void )     { return have_reset_time; }
99    short int haveStatusTime( void )    { return have_status_time; }
100    short int haveThermalTime( void )   { return have_thermal_time; }
101 <  short int haveECR( void )           { return have_ecr; }
102 <  short int haveEST( void )           { return have_est; }
101 >  short int haveRcut( void )          { return have_rcut; }
102 >  short int haveRsw( void )           { return have_rsw; }
103    short int haveDielectric( void )    { return have_dielectric; }
104    short int haveTempSet( void )       { return have_tempSet; }
105    short int haveTargetPressure( void ){ return have_target_pressure; }
106    short int haveQmass( void )         { return have_q_mass; }
107 <  short int haveTauThermostat( void ) { return have_tau_thermostat;}
108 <  short int haveTauBarostat( void )   { return have_tau_barostat;}
109 <  
107 >  short int haveTauThermostat( void ) { return have_tau_thermostat; }
108 >  short int haveTauBarostat( void )   { return have_tau_barostat; }
109 >  short int haveZconstraintTime(void) { return have_zcons_time; }
110 >  short int haveZconstraints( void )  { return have_zConstraints; }
111 >  short int haveZconsTol(void)        { return have_zcons_tol; }
112 >  short int haveZconsForcePolicy(void){ return have_zcons_force_policy; }
113 >  short int haveZConsGap(void)        { return have_zcons_gap; }
114 >  short int haveZConsFixTime(void)    { return have_zcons_fixtime; }
115 >  short int haveZConsUsingSMD(void)   { return have_zcons_using_smd; }  
116 >  short int haveSeed(void)            { return have_seed; }
117 >  short int haveMinimizer(void)       { return have_minimizer; }
118 >  short int haveMinMaxIter(void)      { return have_minimizer_maxiteration; }
119 >  short int haveMinWriteFrq(void)     { return have_minimizer_writefrq; }
120 >  short int haveMinStepSize(void)     { return have_minimizer_stepsize; }
121 >  short int haveMinFTol(void)         { return have_minimizer_ftol; }
122 >  short int haveMinGTol(void)         { return have_minimizer_gtol; }
123 >  short int haveMinLSTol(void)        { return have_minimizer_ls_tol; }
124 >  short int haveMinLSMaxIter(void)    { return have_minimizer_ls_maxiteration;}
125 >  short int haveThermIntLambda(void)  { return have_thermodynamic_integration_lambda; }
126 >  short int haveThermIntK(void)       { return have_thermodynamic_integration_k; }
127 >
128    /* other accessors */
129 <  Component** getComponents( void ) { return components; }
129 >  Component** getComponents( void )   { return components; }
130 >  ZconStamp** getZconStamp( void )    { return zConstraints; }
131    
132   private:
133    
134 <  static const int hash_size = 23;
135 <  static const int hash_shift = 4;
134 >  int hash_size;
135 >  int hash_shift;
136    int hash( char* text );
137    void addHash( char* text, int token );
138    LinkedCommand** command_table;
# Line 88 | Line 141 | class Globals{ (public)
141    
142    Component* current_component;
143    Component** components; // the array of components
144 +
145 +  ZconStamp* current_zConstraint;
146 +  ZconStamp** zConstraints; // the array of zConstraints
147 +
148    char force_field[100];
149    int n_components;
150 +  int n_zConstraints;
151    double target_temp;
152    double target_pressure;
153    char ensemble[100];
# Line 104 | Line 162 | class Globals{ (public)
162    double box_x, box_y, box_z;
163    double sample_time;
164    double status_time;
165 +  double resetTime;
166 +  double orthoBoxTolerance;
167    double thermal_time;
168 <  double ecr;
169 <  double est;
168 >  double rcut;
169 >  double rsw;
170    double dielectric;
171    int tempSet;
172 +  int useInitTime;
173 +  int useInitXSstate;
174    int usePBC;
175    int useRF;
176    double q_mass;
177    double tau_thermostat;
178    double tau_barostat;
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 +  char minimizer_name[100];
188 +  int minimizer_maxiteration;
189 +  int minimizer_writefrq;
190 +  double minimizer_stepsize;
191 +  double minimizer_ftol;
192 +  double minimizer_gtol;
193 +  double minimizer_ls_tol;
194 +  int minimizer_ls_maxiteration;
195 +  int useSolidThermInt;
196 +  int useLiquidThermInt;
197 +  double thermodynamic_integration_lambda;
198 +  double thermodynamic_integration_k;
199  
200    //required arguments
201    short int have_force_field, have_n_components, have_target_temp;
# Line 122 | Line 204 | class Globals{ (public)
204    // optional arguments
205    short int have_initial_config, have_final_config, have_n_mol;
206    short int have_density, have_box, have_box_x, have_box_y, have_box_z;
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;
207 >  short int have_sample_time, have_status_time, have_rcut, have_dielectric;
208 >  short int have_tempSet, have_thermal_time, have_rsw, have_q_mass;
209    short int have_tau_thermostat, have_tau_barostat;
210 <  
211 <
210 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
211 >  short int have_zcons_tol, have_seed;
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_thermodynamic_integration_lambda;
220 >  short int have_thermodynamic_integration_k;
221   };
222  
223   #endif

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