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 1137 by gezelter, Wed Apr 28 21:39:12 2004 UTC vs.
Revision 1153 by gezelter, Tue May 11 04:21:52 2004 UTC

# Line 42 | 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 <  
46 <
45 >
46    int    getNzConstraints( void )   { return n_zConstraints; }
47    char*  getInitialConfig( void )   { return initial_config; }
48    char*  getFinalConfig( void )     { return final_config; }
# Line 58 | Line 57 | class Globals{ (public)
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    getUseInitTime( void )     { return useInitTime; }
64 <  int    getUseInitXSstate( void )    { return useInitXSstate; }
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 <  
76 <  int    getSeed(void)              { return seed;}
77 <  double getLJrcut(void)            { return LJrcut;}
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  
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 –  
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 100 | Line 94 | class Globals{ (public)
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 <  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 <  
113 <  short int haveSeed(void)            { return have_seed;}
114 <  short int haveLJrcut(void)          { return have_ljrcut;}
115 <  short int haveMinimizer(void) { return have_minimizer;}
116 <  short int haveMinMaxIter(void) {return have_minimizer_maxiteration;}
117 <  short int haveMinWriteFrq(void) {return have_minimizer_writefrq;}
118 <  short int haveMinStepSize(void) {return have_minimizer_stepsize;}
119 <  short int haveMinFTol(void) {return have_minimizer_ftol;}
120 <  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;}
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; }
# Line 168 | Line 159 | class Globals{ (public)
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;
179 –  int useMolecularCutoffs;
170    double q_mass;
171    double tau_thermostat;
172    double tau_barostat;
# Line 188 | Line 178 | class Globals{ (public)
178    int zcons_using_smd;
179    
180    int seed;
191 –  double LJrcut;
181    char minimizer_name[100];
182    int minimizer_maxiteration;
183    int minimizer_writefrq;
# Line 204 | 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;
200 <  short int have_zcons_tol, have_seed, have_ljrcut;  
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;
# Line 216 | Line 205 | class Globals{ (public)
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;
219 –  short int have_use_molecular_cutoffs;
208   };
209  
210   #endif

Diff Legend

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