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 1091 by tim, Tue Mar 16 19:22:56 2004 UTC vs.
Revision 1137 by gezelter, Wed Apr 28 21:39:12 2004 UTC

# Line 72 | Line 72 | class Globals{ (public)
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;}
# Line 84 | Line 85 | class Globals{ (public)
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    
88 –  
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 112 | Line 114 | class Globals{ (public)
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;}
# Line 123 | Line 126 | class Globals{ (public)
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; }
# Line 171 | Line 176 | class Globals{ (public)
176    int useInitXSstate;
177    int usePBC;
178    int useRF;
179 +  int useMolecularCutoffs;
180    double q_mass;
181    double tau_thermostat;
182    double tau_barostat;
# Line 179 | Line 185 | class Globals{ (public)
185    char zconsForcePolicy[100];
186    double zcons_gap;
187    double zcons_fixtime;
188 +  int zcons_using_smd;
189    
190    int seed;
191    double LJrcut;
# Line 204 | Line 211 | class Globals{ (public)
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

Diff Legend

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