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root/group/trunk/OOPSE/libBASS/Globals.cpp
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Comparing trunk/OOPSE/libBASS/Globals.cpp (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 67 | Line 67
67   #define G_ZCONSGAP 46
68   #define G_ZCONSFIXTIME 47
69   #define G_ZCONSUSINGSMD 48
70 + #define G_USEMOLECULARCUTOFFS 49
71  
72   Globals::Globals(){
73    
# Line 129 | Line 130 | Globals::Globals(){
130    addHash( "minLSMaxIter", G_MIN_LSMAXITER);
131    addHash( "zconsGap", G_ZCONSGAP);
132    addHash( "zconsFixtime", G_ZCONSFIXTIME);
133 <    addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
133 >  addHash( "zconsUsingSMD", G_ZCONSUSINGSMD);
134 >  addHash( "useMolecularCutoffs", G_USEMOLECULARCUTOFFS);
135  
136    strcpy( mixingRule,"standard");  //default mixing rules to standard.
137    usePBC = 1; //default  periodic boundry conditions to on
138    useRF  = 0;
139 <  useInitTime = 1; // default to pull init time from the init file
140 <  useInitXSstate = 1; // default to pull the extended state from the init file
139 >  useMolecularCutoffs = 0;
140 >  useInitTime = 0; // default to pull init time from the init file
141 >  useInitXSstate = 0; // default to pull the extended state from the init file
142    orthoBoxTolerance = 1E-6;
143  
144    have_force_field =  0;
# Line 175 | Line 178 | Globals::Globals(){
178    have_zcons_using_smd = 0;  
179    have_seed = 0;
180    have_ljrcut = 0;
181 +  have_minimizer = 0;
182 +  have_minimizer_maxiteration = 0;
183 +  have_minimizer_writefrq = 0;
184 +  have_minimizer_stepsize = 0;
185 +  have_minimizer_ftol = 0;
186 +  have_minimizer_gtol = 0;
187 +  have_minimizer_ls_tol = 0;
188 +  have_minimizer_ls_maxiteration = 0;
189 +  have_use_molecular_cutoffs = 0;
190  
191   }
192  
# Line 1062 | Line 1074 | int Globals::globalAssign( event* the_event ){
1074        return 0;
1075        break;
1076  
1077 +    case G_USEMOLECULARCUTOFFS:
1078 +      if( the_type == STRING ){
1079 +        
1080 +        if( !strcasecmp( "true", the_event->evt.asmt.rhs.sval )) useMolecularCutoffs = 1;
1081 +        else if( !strcasecmp( "false", the_event->evt.asmt.rhs.sval )) useMolecularCutoffs = 0;
1082 +        else{
1083 +          the_event->err_msg =
1084 +            strdup( "Global error. useMolecularCutoffs was not \"true\" or \"false\".\n" );
1085 +          return 0;
1086 +        }
1087 +        return 1;
1088 +      }
1089 +      
1090 +      the_event->err_msg =
1091 +        strdup( "Global error. useMolecularCutoffs was not \"true\" or \"false\".\n" );
1092 +      return 0;
1093 +      break;
1094 +
1095      case G_TARGETPRESSURE:
1096        switch( the_type ){
1097          
# Line 1655 | Line 1685 | char* Globals::checkMe( void ){
1685      strcat( err, "\t->targetTemp\n" );
1686      have_err= 1;
1687    }
1658 –
1688    
1689    if(!have_minimizer)
1690      if( !have_ensemble ){

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