ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/Globals.hpp
(Generate patch)

Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC vs.
Revision 1093 by tim, Wed Mar 17 14:22:59 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 34 | Line 43 | class Globals{ (public)
43    double getDt( void )              { return dt; }
44    double getRunTime( void )         { return run_time; }
45    
46 +
47 +  int    getNzConstraints( void )   { return n_zConstraints; }
48    char*  getInitialConfig( void )   { return initial_config; }
49    char*  getFinalConfig( void )     { return final_config; }
50    int    getNMol( void )            { return n_mol; }
# Line 44 | 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;}
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 62 | Line 96 | class Globals{ (public)
96    short int haveBoxY( void )          { return have_box_y; }
97    short int haveBoxZ( void )          { return have_box_z; }
98    short int haveSampleTime( void )    { return have_sample_time; }
99 +  short int haveResetTime( void )     { return have_reset_time; }
100    short int haveStatusTime( void )    { return have_status_time; }
101    short int haveThermalTime( void )   { return have_thermal_time; }
102    short int haveECR( void )           { return have_ecr; }
# Line 72 | Line 107 | class Globals{ (public)
107    short int haveQmass( void )         { return have_q_mass; }
108    short int haveTauThermostat( void ) { return have_tau_thermostat;}
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 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; }
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;
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 <
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 >  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 125 | Line 203 | class Globals{ (public)
203    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
204    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
205    short int have_tau_thermostat, have_tau_barostat;
206 <  
207 <
206 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints;
207 >  short int have_zcons_tol, have_seed, have_ljrcut;  
208 >  short int have_zcons_force_policy, have_reset_time;
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

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines