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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 1093 by tim, Wed Mar 17 14:22:59 2004 UTC vs.
Revision 1137 by gezelter, Wed Apr 28 21:39:12 2004 UTC

# Line 85 | 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    
89 –  
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 125 | 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 173 | 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 212 | Line 216 | class Globals{ (public)
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

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