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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 821 by mmeineke, Fri Oct 24 22:17:45 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;
69  
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;
70  
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;
96 –
97 –
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 288 | Line 255 | if(in_name == NULL){
255    }
256  
257    // get and set the boxSize
258 +  
259 +  bsInfo.haveBox = false;
260 +
261 +  std::cerr << "Box setting...";
262 +
263 +  std::cerr <<" haveBox= " << the_globals->haveBox() << "\n";
264  
265    if( the_globals->haveBox() ){
266      bsInfo.boxX = the_globals->getBox();
267      bsInfo.boxY = the_globals->getBox();
268      bsInfo.boxZ = the_globals->getBox();
269 +    bsInfo.haveBox = true;
270 +    std::cerr<< "box=>yes\n";
271    }
272    else if( the_globals->haveDensity() ){
273  
# Line 301 | Line 276 | if(in_name == NULL){
276      bsInfo.boxX = pow( vol, ( 1.0 / 3.0 ) );
277      bsInfo.boxY = bsInfo.boxX;
278      bsInfo.boxZ = bsInfo.boxY;
279 +    bsInfo.haveBox = true;
280 +
281 +    std::cerr<< "dens=>yes\n";
282    }
283    else{
284 <    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();
284 >    std::cerr<< "none.\n";
285    }
286    
287  
288 <  //************************************************************
288 >  // ************************************************************
289    // that should be all we need from bass. now to switch to the
290    // appropriate system builder.
291    // ***********************************************************
292 <
293 <
292 >  
293 >  nanoBuilder* buildNano;
294 >                                
295    switch( sysType ){
296      
297    case BILAYER:
# Line 343 | Line 300 | if(in_name == NULL){
300  
301    case NANOPARTICLE:
302  
303 <    //    nanoBuilder buildNano(hasErrors);
304 <
305 <    // buildNano.buildNanoParticle();
306 <
303 >    buildNano = new nanoBuilder(hasErrors);
304 >    
305 >    buildNano->buildNanoParticle();
306 >    
307      break;
308  
309    default:
# Line 364 | Line 321 | if(in_name == NULL){
321    if( headStamp!= NULL )       delete headStamp;
322    if( the_stamps != NULL )     delete the_stamps;
323    if( the_globals != NULL )    delete the_globals;
324 <  if( the_components != NULL ) delete[] the_components;
324 >  //  if( the_components != NULL ) delete[] the_components;
325    
326    if( bsInfo.componentsNmol != NULL ) delete[] bsInfo.componentsNmol;
327    if( bsInfo.compStamps != NULL )     delete[] bsInfo.compStamps;
# Line 489 | Line 446 | int grabCmdArgs(){
446    }
447  
448    if (args_info.inputs_num) {  //Get input file name
449 <    in_name = args_info.inputs[1];
449 >    in_name = args_info.inputs[0];
450 >    cerr << in_name << "\n";
451        }
452    else {
453          sprintf( painCave.errMsg,

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