ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libBASS/Globals.hpp
Revision: 1153
Committed: Tue May 11 04:21:52 2004 UTC (20 years, 4 months ago) by gezelter
File size: 8478 byte(s)
Log Message: 
BASS changes for adding CutoffGroups to molecules.  Also restructured
the plethora of cutoff radii into one cutoffRadius and one
switchingRadius.  Also removed the useMolecularCutoffs keyword

File Contents

# User Rev Content
1 mmeineke 377 #ifndef __GLOBALS_H__
2     #define __GLOBALS_H__
3    
4 tim 689 #include <iostream>
5    
6 gezelter 828 #include <stdlib.h>
7 tim 659 #include <vector>
8 mmeineke 377
9     #include "BASS_interface.h"
10     #include "Component.hpp"
11     #include "LinkedCommand.hpp"
12     #include "MakeStamps.hpp"
13 mmeineke 675 #include "ZconStamp.hpp"
14 mmeineke 377
15 tim 659 using namespace std;
16    
17 mmeineke 377 class Globals{
18    
19     public:
20    
21     Globals();
22     ~Globals();
23 tim 693
24 mmeineke 377 int newComponent( event* the_event );
25     int componentAssign( event* the_event );
26     int componentEnd( event* the_event );
27 mmeineke 675
28     int newZconstraint( event* the_event );
29     int zConstraintAssign( event* the_event );
30     int zConstraintEnd( event* the_event );
31 mmeineke 377
32     int globalAssign( event* the_event );
33     int globalEnd( event* the_event );
34    
35     char* getForceField( void ) { return force_field; }
36     int getNComponents( void ) { return n_components; }
37     double getTargetTemp( void ) { return target_temp; }
38 gezelter 465 double getTargetPressure( void ) { return target_pressure; }
39 gezelter 474 double getQmass( void ) { return q_mass; }
40 gezelter 481 double getTauThermostat( void ) { return tau_thermostat; }
41     double getTauBarostat( void ) { return tau_barostat; }
42 mmeineke 377 char* getEnsemble( void ) { return ensemble; }
43     double getDt( void ) { return dt; }
44     double getRunTime( void ) { return run_time; }
45 gezelter 1153
46 mmeineke 675 int getNzConstraints( void ) { return n_zConstraints; }
47 mmeineke 690 char* getInitialConfig( void ) { return initial_config; }
48 mmeineke 377 char* getFinalConfig( void ) { return final_config; }
49     int getNMol( void ) { return n_mol; }
50     double getDensity( void ) { return density; }
51     double getBox( void ) { return box; }
52     double getBoxX( void ) { return box_x; }
53     double getBoxY( void ) { return box_y; }
54     double getBoxZ( void ) { return box_z; }
55     double getSampleTime( void ) { return sample_time; }
56     double getStatusTime( void ) { return status_time; }
57 mmeineke 855 double getResetTime( void ) { return resetTime; }
58 mmeineke 377 double getThermalTime( void ) { return thermal_time; }
59     double getDielectric( void ) { return dielectric; }
60 gezelter 1153 double getRcut( void ) { return rcut; }
61     double getRsw( void ) { return rsw; }
62 mmeineke 377 int getTempSet( void ) { return tempSet; }
63 mmeineke 855 int getUseInitTime( void ) { return useInitTime; }
64 gezelter 1153 int getUseInitXSstate( void ) { return useInitXSstate; }
65 mmeineke 855 double getOrthoBoxTolerance(void) { return orthoBoxTolerance; }
66 gezelter 1153 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 tim 1031
85 mmeineke 377 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; }
88     short int haveDensity( void ) { return have_density; }
89     short int haveBox( void ) { return have_box; }
90     short int haveBoxX( void ) { return have_box_x; }
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 mmeineke 745 short int haveResetTime( void ) { return have_reset_time; }
95 mmeineke 377 short int haveStatusTime( void ) { return have_status_time; }
96     short int haveThermalTime( void ) { return have_thermal_time; }
97 gezelter 1153 short int haveRcut( void ) { return have_rcut; }
98     short int haveRsw( void ) { return have_rsw; }
99 mmeineke 377 short int haveDielectric( void ) { return have_dielectric; }
100     short int haveTempSet( void ) { return have_tempSet; }
101 gezelter 474 short int haveTargetPressure( void ){ return have_target_pressure; }
102     short int haveQmass( void ) { return have_q_mass; }
103 gezelter 1153 short int haveTauThermostat( void ) { return have_tau_thermostat; }
104     short int haveTauBarostat( void ) { return have_tau_barostat; }
105 tim 682 short int haveZconstraintTime(void) { return have_zcons_time; }
106 gezelter 1153 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 gezelter 1137
122 mmeineke 377 /* other accessors */
123 mmeineke 855 Component** getComponents( void ) { return components; }
124     ZconStamp** getZconStamp( void ) { return zConstraints; }
125 mmeineke 377
126     private:
127    
128 gezelter 747 int hash_size;
129     int hash_shift;
130 mmeineke 377 int hash( char* text );
131     void addHash( char* text, int token );
132     LinkedCommand** command_table;
133    
134     char* checkMe( void );
135    
136     Component* current_component;
137     Component** components; // the array of components
138 mmeineke 675
139     ZconStamp* current_zConstraint;
140     ZconStamp** zConstraints; // the array of zConstraints
141    
142 mmeineke 377 char force_field[100];
143     int n_components;
144 mmeineke 675 int n_zConstraints;
145 mmeineke 377 double target_temp;
146 gezelter 465 double target_pressure;
147 mmeineke 377 char ensemble[100];
148     char mixingRule[100];
149     double dt;
150     double run_time;
151     char initial_config[120];
152     char final_config[120];
153     int n_mol;
154     double density;
155     double box;
156     double box_x, box_y, box_z;
157     double sample_time;
158     double status_time;
159 mmeineke 745 double resetTime;
160 mmeineke 855 double orthoBoxTolerance;
161 mmeineke 377 double thermal_time;
162 gezelter 1153 double rcut;
163     double rsw;
164 mmeineke 377 double dielectric;
165     int tempSet;
166 mmeineke 811 int useInitTime;
167 mmeineke 855 int useInitXSstate;
168 mmeineke 377 int usePBC;
169 gezelter 394 int useRF;
170 gezelter 474 double q_mass;
171 gezelter 481 double tau_thermostat;
172     double tau_barostat;
173 tim 682 double zcons_time;
174     double zcons_tol;
175 tim 699 char zconsForcePolicy[100];
176 tim 1091 double zcons_gap;
177     double zcons_fixtime;
178 tim 1093 int zcons_using_smd;
179 tim 1091
180 mmeineke 706 int seed;
181 tim 1031 char minimizer_name[100];
182     int minimizer_maxiteration;
183     int minimizer_writefrq;
184 tim 1066 double minimizer_stepsize;
185 tim 1031 double minimizer_ftol;
186     double minimizer_gtol;
187     double minimizer_ls_tol;
188     int minimizer_ls_maxiteration;
189 mmeineke 377 //required arguments
190     short int have_force_field, have_n_components, have_target_temp;
191 gezelter 465 short int have_target_pressure, have_ensemble, have_dt, have_run_time;
192 mmeineke 377
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 gezelter 1153 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 gezelter 481 short int have_tau_thermostat, have_tau_barostat;
199 mmeineke 706 short int have_zcons_time, have_zConstraints, have_n_zConstraints;
200 gezelter 1153 short int have_zcons_tol, have_seed;
201 mmeineke 745 short int have_zcons_force_policy, have_reset_time;
202 tim 1091 short int have_zcons_gap, have_zcons_fixtime;
203 tim 1093 short int have_zcons_using_smd;
204 tim 1031 short int have_minimizer, have_minimizer_maxiteration;
205 tim 1066 short int have_minimizer_writefrq, have_minimizer_stepsize;
206 tim 1031 short int have_minimizer_ftol, have_minimizer_gtol;
207     short int have_minimizer_ls_tol, have_minimizer_ls_maxiteration;
208 mmeineke 377 };
209    
210     #endif