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root/group/trunk/OOPSE/utils/sysbuilder/sysBuild.cpp
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Comparing trunk/OOPSE/utils/sysbuilder/sysBuild.cpp (file contents):
Revision 678 by chuckv, Mon Aug 11 22:12:31 2003 UTC vs.
Revision 822 by gezelter, Mon Oct 27 16:20:59 2003 UTC

# Line 1 | Line 1
1 –
1   #include <cstdlib>
2   #include <cstdio>
3   #include <cstring>
# Line 54 | Line 53 | int main( int argc, char* argv[]){
53    //  char* in_name;
54    char* id;
55  
56 <  int* hasErrors;
56 >  int hasErrors;
57  
59 –
60 –  MakeStamps* the_stamps = NULL;
61 –  Globals* the_globals = NULL;
62 –  Component** the_components = NULL;
63 –  LinkedMolStamp* headStamp = NULL;
64 –  LinkedMolStamp* currStamp;
65 –
58    // initialize all functions and variables
59  
60    initSimError();
# Line 74 | Line 66 | int main( int argc, char* argv[]){
66    headInc = NULL;
67  
68    bsInfo.includes = NULL;
77 –  bsInfo.componentsNmol = NULL;
78 –  bsInfo.compStamps = NULL;
79 –  bsInfo.havePressure = 0;
80 –  bsInfo.haveTauBarostat = 0;
81 –  bsInfo.haveTauThermostat = 0;
82 –  bsInfo.haveQmass = 0;
83 –
84 –  //Nanobuilder components.
85 –  bsInfo.latticeType = FCC_LATTICE_TYPE; // set lattice type to FCC.
86 –  bsInfo.hasVacancies = 0; //set vacancies to false.
87 –  bsInfo.buildCoreShell = 0;
88 –
89 –  bsInfo.latticeSpacing = 0.0;
90 –  bsInfo.coreRadius = 0.0;
91 –  bsInfo.particleRadius = 0.0;
92 –  bsInfo.shellRadius = 0.0;
93 –  bsInfo.vacancyRadius = 0.0;
94 –  bsInfo.vacancyFraction = 0.0;
95 –  bsInfo.soluteX = 0.0;
69  
70  
98 –
99 –  headStamp = new LinkedMolStamp();
100 –  the_stamps = new MakeStamps();
101 –  the_globals = new Globals();
102 –  set_interface_stamps( the_stamps, the_globals );
103 –
71    // parse command line arguments
72  
73    if (cmdline_parser (argc, argv, &args_info) != 0)
# Line 109 | Line 76 | int main( int argc, char* argv[]){
76    // Handle command line arguments.
77    sysType = grabCmdArgs();
78  
79 < // Keep me
80 < if(in_name == NULL){
79 >  // Keep me
80 >  if(in_name == NULL){
81      sprintf( painCave.errMsg,
82               "No input bass file was specified.\n");
83      painCave.isFatal = 0;
84      simError();    
85 <    usage();
85 >    cmdline_parser_print_help();
86    }
87  
88    if( sysType < 0 ){
# Line 123 | Line 90 | if(in_name == NULL){
90               "No system type was specified.\n");
91      painCave.isFatal = 0;
92      simError();    
93 <    usage();
93 >    cmdline_parser_print_help();
94    }
95    
96    
# Line 138 | Line 105 | if(in_name == NULL){
105    bsInfo.outPrefix = out_prefix;
106    bsInfo.includes = headInc;
107    
141 –
108    // open and parse the bass file.
109  
110    set_interface_stamps( the_stamps, the_globals );
# Line 288 | Line 254 | if(in_name == NULL){
254    }
255  
256    // get and set the boxSize
257 +  
258 +  bsInfo.haveBox = false;
259  
260 +  std::cerr << "Box setting...";
261 +
262 +  std::cerr <<" haveBox= " << the_globals->haveBox() << "\n";
263 +
264    if( the_globals->haveBox() ){
265      bsInfo.boxX = the_globals->getBox();
266      bsInfo.boxY = the_globals->getBox();
267      bsInfo.boxZ = the_globals->getBox();
268 +    bsInfo.haveBox = true;
269 +    std::cerr<< "box=>yes\n";
270    }
271    else if( the_globals->haveDensity() ){
272  
# Line 301 | Line 275 | if(in_name == NULL){
275      bsInfo.boxX = pow( vol, ( 1.0 / 3.0 ) );
276      bsInfo.boxY = bsInfo.boxX;
277      bsInfo.boxZ = bsInfo.boxY;
278 +    bsInfo.haveBox = true;
279 +
280 +    std::cerr<< "dens=>yes\n";
281    }
282    else{
283 <    if( !the_globals->haveBoxX() ){
307 <      sprintf( painCave.errMsg,
308 <               "sysBuild error, no periodic BoxX size given.\n" );
309 <      painCave.isFatal = 1;
310 <      simError();
311 <    }
312 <    bsInfo.boxX = the_globals->getBoxX();
313 <
314 <    if( !the_globals->haveBoxY() ){
315 <      sprintf( painCave.errMsg,
316 <               "sysBuild error, no periodic BoxY size given.\n" );
317 <      painCave.isFatal = 1;
318 <      simError();
319 <    }
320 <    bsInfo.boxY = the_globals->getBoxY();
321 <
322 <    if( !the_globals->haveBoxZ() ){
323 <      sprintf( painCave.errMsg,
324 <               "SimSetup error, no periodic BoxZ size given.\n" );
325 <      painCave.isFatal = 1;
326 <      simError();
327 <    }
328 <    bsInfo.boxZ = the_globals->getBoxZ();
283 >    std::cerr<< "none.\n";
284    }
285    
286  
287 <  //************************************************************
287 >  // ************************************************************
288    // that should be all we need from bass. now to switch to the
289    // appropriate system builder.
290    // ***********************************************************
291 <
292 <
291 >  
292 >  nanoBuilder* buildNano;
293 >                                
294    switch( sysType ){
295      
296    case BILAYER:
# Line 343 | Line 299 | if(in_name == NULL){
299  
300    case NANOPARTICLE:
301  
302 <    //    nanoBuilder buildNano(hasErrors);
303 <
304 <    // buildNano.buildNanoParticle();
305 <
302 >    buildNano = new nanoBuilder(hasErrors);
303 >    
304 >    buildNano->buildNanoParticle();
305 >    
306      break;
307  
308    default:
# Line 364 | Line 320 | if(in_name == NULL){
320    if( headStamp!= NULL )       delete headStamp;
321    if( the_stamps != NULL )     delete the_stamps;
322    if( the_globals != NULL )    delete the_globals;
323 <  if( the_components != NULL ) delete[] the_components;
323 >  //  if( the_components != NULL ) delete[] the_components;
324    
325    if( bsInfo.componentsNmol != NULL ) delete[] bsInfo.componentsNmol;
326    if( bsInfo.compStamps != NULL )     delete[] bsInfo.compStamps;
# Line 489 | Line 445 | int grabCmdArgs(){
445    }
446  
447    if (args_info.inputs_num) {  //Get input file name
448 <    in_name = args_info.inputs[1];
448 >    in_name = args_info.inputs[0];
449 >    cerr << in_name << "\n";
450        }
451    else {
452          sprintf( painCave.errMsg,

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