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root/group/trunk/OOPSE/utils/sysbuilder/randomBilayer.cpp
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Comparing trunk/OOPSE/utils/sysbuilder/randomBilayer.cpp (file contents):
Revision 885 by mmeineke, Wed Dec 10 16:52:46 2003 UTC vs.
Revision 886 by mmeineke, Fri Dec 19 15:12:38 2003 UTC

# Line 1 | Line 1
1 –
1   #include <iostream>
2   #include <vector>
3   #include <algorithm>
4  
5 < #include <cstdlib>
6 < #include <cstring>
7 < #include <cmath>
5 > #include <stdio.h>
6 > #include <stdlib.h>
7 > #include <string.h>
8 > #include <math.h>
9  
10 –
10   #include "simError.h"
11   #include "SimInfo.hpp"
12   #include "ReadWrite.hpp"
13 + #include "SimSetup.hpp"
14  
15   #include "MoLocator.hpp"
16 – #include "sysBuild.hpp"
17 – #include "bilayerSys.hpp"
18 –
16   #include "latticeBuilder.hpp"
17  
18 + #define RAND_SEED 31337 // \/\/007!
19 +
20 + #define VERSION_MAJOR 0
21 + #define VERSION_MINOR 1
22 +
23   class SortCond{
24    
25   public:
# Line 32 | Line 34 | void buildMap( double &x, double &y, double &z,
34   void buildMap( double &x, double &y, double &z,
35                 double boxX, double boxY, double boxZ );
36  
37 < int buildRandomBilayer( void );
37 > int buildRandomBilayer( double waterCell,
38 >                        double waterBuffer,
39 >                        double lipidBuffer,
40 >                        char* waterName,
41 >                        char* lipidName );
42  
43 < int buildBilayer( int isRandom ){
43 >
44 > char *programName; /*the name of the program */
45 > void usage(void);
46 > using namespace std;
47 > SimInfo* mainInfo;
48 >
49 > int main(int argC,char* argV[]){
50    
51 <  if( isRandom ){
40 <    return buildRandomBilayer();
41 <  }
42 <  else{
51 >  int i,j; // loop counters
52  
53 <    std::cerr << "unsupported feature\n";
54 <    return 0;
53 >  char* outPrefix; // the output prefix
54 >
55 >  char* conversionCheck;
56 >  bool conversionError;
57 >  bool optionError;
58 >
59 >  char currentFlag; // used in parsing the flags
60 >  bool done = false; // multipurpose boolean
61 >  bool havePrefix; // boolean for the output prefix  
62 >
63 >  char* lipidName;
64 >  char* waterName;
65 >  bool haveWaterName, haveLipidName;
66 >
67 >  double waterLattice, waterBuffer, lipidBuffer;
68 >  
69 >  char* inName;
70 >  
71 >  SimSetup* simInit;
72 >  
73 >  // first things first, all of the initializations
74 >
75 >  fflush(stdout);
76 >  srand48( 1337 );          // the random number generator.
77 >  initSimError();           // the error handler
78 >
79 >  outPrefix = NULL;
80 >  inName = NULL;
81 >  
82 >  conversionError = false;
83 >  optionError = false;
84 >
85 >  havePrefix = false;
86 >  
87 >  waterBuffer = 5.0;
88 >  lipidBuffer = 6.0;
89 >  waterLattice = 4.929;
90 >
91 >  programName = argV[0]; /*save the program name in case we need it*/
92 >
93 >  for( i = 1; i < argC; i++){
94 >    
95 >    if(argV[i][0] =='-'){
96 >
97 >      // parse the option
98 >      
99 >      if(argV[i][1] == '-' ){
100 >
101 >        // parse long word options
102 >        
103 >        if( !strcmp( argV[i], "--version") ){
104 >          
105 >          printf("\n"
106 >                 "randomBilayer version %d.%d\n"
107 >                 "\n",
108 >                 VERSION_MAJOR, VERSION_MINOR );
109 >          exit(0);
110 >          
111 >        }
112 >
113 >        else if( !strcmp( argV[i], "--help") ){
114 >          
115 >          usage();
116 >          exit(0);
117 >        }
118 >
119 >        else if (!strcmp( argV[i], "--lipidBuffer" )){
120 >          
121 >          i++;
122 >          if( i>=argC ){
123 >            sprintf( painCave.errMsg,
124 >                     "\n"
125 >                     "not enough arguments for -lipidBuffer\n");
126 >            usage();
127 >            painCave.isFatal = 1;
128 >            simError();
129 >          }      
130 >          
131 >          lipidBuffer = atof( argV[i] );
132 >        }
133 >
134 >        else if (!strcmp( argV[i], "--waterBuffer" )){
135 >          
136 >          i++;
137 >          if( i>=argC ){
138 >            sprintf( painCave.errMsg,
139 >                     "\n"
140 >                     "not enough arguments for --waterBuffer\n");
141 >            usage();
142 >            painCave.isFatal = 1;
143 >            simError();
144 >          }      
145 >          
146 >          waterBuffer = atof( argV[i] );
147 >        }
148 >
149 >        else if (!strcmp( argV[i], "--waterLattice" )){
150 >          
151 >          i++;
152 >          if( i>=argC ){
153 >            sprintf( painCave.errMsg,
154 >                     "\n"
155 >                     "not enough arguments for -waterLattice\n");
156 >            usage();
157 >            painCave.isFatal = 1;
158 >            simError();
159 >          }      
160 >          
161 >          waterLattice = atof( argV[i] );
162 >        }
163 >          
164 >          
165 >        
166 >        // anything else is an error
167 >
168 >        else{
169 >          fprintf( stderr,
170 >                   "Invalid option \"%s\"\n", argV[i] );
171 >          usage();
172 >          exit(0);
173 >        }
174 >      }
175 >      
176 >      else{
177 >        
178 >        // parse single character options
179 >        
180 >        done =0;
181 >        j = 1;
182 >        currentFlag = argV[i][j];
183 >        while( (currentFlag != '\0') && (!done) ){
184 >          
185 >          switch(currentFlag){
186 >
187 >          case 'o':
188 >            // -o <prefix> => the output prefix.
189 >
190 >            j++;
191 >            currentFlag = argV[i][j];
192 >              
193 >            if( currentFlag != '\0' ) optionError = true;
194 >            
195 >            if( optionError ){
196 >              sprintf( painCave.errMsg,
197 >                       "\n"
198 >                       "The -o flag should end an option sequence.\n"
199 >                       "   example: -r <outname> *NOT* -or <outname>\n" );
200 >              usage();
201 >              painCave.isFatal = 1;
202 >              simError();
203 >            }
204 >              
205 >            i++;
206 >            if( i>=argC ){
207 >              sprintf( painCave.errMsg,
208 >                       "\n"
209 >                       "not enough arguments for -o\n");
210 >              usage();
211 >              painCave.isFatal = 1;
212 >              simError();
213 >            }    
214 >            
215 >            outPrefix = argV[i];
216 >            if( outPrefix[0] == '-' ) optionError = true;
217 >                
218 >            if( optionError ){
219 >              sprintf( painCave.errMsg,
220 >                       "\n"
221 >                       "\"%s\" is not a valid out prefix/name.\n"
222 >                       "Out prefix/name should not begin with a dash.\n",
223 >                       outPrefix );
224 >              usage();
225 >              painCave.isFatal = 1;
226 >              simError();
227 >            }
228 >            
229 >            havePrefix = true;
230 >            done = true;
231 >            break;
232 >
233 >          case 'l':
234 >            // -l <lipidName> => the lipid name.
235 >
236 >            j++;
237 >            currentFlag = argV[i][j];
238 >              
239 >            if( currentFlag != '\0' ) optionError = true;
240 >            
241 >            if( optionError ){
242 >              sprintf( painCave.errMsg,
243 >                       "\n"
244 >                       "The -l flag should end an option sequence.\n"
245 >                       "   example: -rl <lipidName> *NOT* -lr <lipidName>\n" );
246 >              usage();
247 >              painCave.isFatal = 1;
248 >              simError();
249 >            }
250 >              
251 >            i++;
252 >            if( i>=argC ){
253 >              sprintf( painCave.errMsg,
254 >                       "\n"
255 >                       "not enough arguments for -l\n");
256 >              usage();
257 >              painCave.isFatal = 1;
258 >              simError();
259 >            }    
260 >            
261 >            lipidName = argV[i];
262 >            if( lipidName[0] == '-' ) optionError = true;
263 >                
264 >            if( optionError ){
265 >              sprintf( painCave.errMsg,
266 >                       "\n"
267 >                       "\"%s\" is not a valid lipidName.\n"
268 >                       "lipidName should not begin with a dash.\n",
269 >                       lipidName );
270 >              usage();
271 >              painCave.isFatal = 1;
272 >              simError();
273 >            }
274 >            
275 >            haveLipidName = true;
276 >            done = true;
277 >            break;
278 >
279 >          case 'w':
280 >            // -w <waterName> => the water name.
281 >
282 >            j++;
283 >            currentFlag = argV[i][j];
284 >              
285 >            if( currentFlag != '\0' ) optionError = true;
286 >            
287 >            if( optionError ){
288 >              sprintf( painCave.errMsg,
289 >                       "\n"
290 >                       "The -w flag should end an option sequence.\n"
291 >                       "   example: -rw <waterName> *NOT* -lw <waterName>\n" );
292 >              usage();
293 >              painCave.isFatal = 1;
294 >              simError();
295 >            }
296 >              
297 >            i++;
298 >            if( i>=argC ){
299 >              sprintf( painCave.errMsg,
300 >                       "\n"
301 >                       "not enough arguments for -w\n");
302 >              usage();
303 >              painCave.isFatal = 1;
304 >              simError();
305 >            }    
306 >            
307 >            waterName = argV[i];
308 >            if( waterName[0] == '-' ) optionError = true;
309 >                
310 >            if( optionError ){
311 >              sprintf( painCave.errMsg,
312 >                       "\n"
313 >                       "\"%s\" is not a valid waterName.\n"
314 >                       "waterName should not begin with a dash.\n",
315 >                       waterName );
316 >              usage();
317 >              painCave.isFatal = 1;
318 >              simError();
319 >            }
320 >            
321 >            haveWaterName = true;
322 >            done = true;
323 >            break;
324 >
325 >          default:
326 >
327 >            sprintf(painCave.errMsg,
328 >                    "\n"
329 >                    "Bad option \"-%c\"\n", currentFlag);
330 >            usage();
331 >            painCave.isFatal = 1;
332 >            simError();
333 >          }
334 >          j++;
335 >          currentFlag = argV[i][j];
336 >        }
337 >      }
338 >    }
339 >
340 >    else{
341 >      
342 >      if( inName != NULL ){
343 >        sprintf( painCave.errMsg,
344 >                 "Error at \"%s\", program does not currently support\n"
345 >                 "more than one input bass file.\n"
346 >                 "\n",
347 >                 argV[i]);
348 >        usage();
349 >        painCave.isFatal = 1;
350 >        simError();
351 >      }
352 >      
353 >      inName = argV[i];
354 >      
355 >    }
356 >  }  
357 >  
358 >  if( inName == NULL ){
359 >    sprintf( painCave.errMsg,
360 >             "Error, bass file is needed to run.\n" );
361 >    usage();
362 >    painCave.isFatal = 1;
363 >    simError();
364    }
47 – }
365  
366 +  // if no output prefix is given default to "donkey".
367  
368 < int buildRandomBilayer( void ){
368 >  if( !havePrefix ){
369 >    outPrefix = strdup( "donkey" );
370 >  }
371  
372 +  if( !haveWaterName ){
373 +    sprintf( painCave.errMsg,
374 +             "Error, the water name is needed to run.\n"
375 +             );
376 +    usage();
377 +    painCave.isFatal = 1;
378 +    simError();
379 +  }  
380 +  
381 +  if( !haveLipidName ){
382 +    sprintf( painCave.errMsg,
383 +             "Error, the lipid name is needed to run.\n"
384 +             );
385 +    usage();
386 +    painCave.isFatal = 1;
387 +    simError();
388 +  }
389 +  
390 +  
391 +  // create and initialize the info object
392 +
393 +  mainInfo = new SimInfo();
394 +  simInit = new SimSetup();
395 +  simInit->setSimInfo( mainInfo );
396 +  simInit->suspendInit();
397 +  simInit->parseFile( inName );
398 +  simInit->createSim();
399 +
400 +  delete simInit;
401 +
402 +  sprintf( mainInfo->statusName, "%s.stat", outPrefix );
403 +  sprintf( mainInfo->sampleName, "%s.dump", outPrefix );
404 +  sprintf( mainInfo->finalName, "%s.init", outPrefix );
405 +
406 +  buildRandomBilayer( waterLattice, waterBuffer, lipidBuffer,
407 +                      waterName, lipidName );
408 +
409 +  return 0;  
410 + }
411 +
412 + int buildRandomBilayer( double waterCell,
413 +                        double water_padding,
414 +                        double lipid_spaceing,
415 +                        char* waterName,
416 +                        char* lipidName ){
417 +
418    typedef struct{
419      double rot[3][3];
420      double pos[3];
421    } coord;
422  
57 –
58 –
59 –  const double waterRho = 0.0334; // number density per cubic angstrom
60 –  const double waterVol = 4.0 / waterRho; // volume occupied by 4 waters
61 –  const double waterCell = 4.929; // fcc unit cell length
62 –
423    Lattice myFCC( FCC_LATTICE_TYPE, waterCell );
424    double *posX, *posY, *posZ;
425    double pos[3], posA[3], posB[3];
426  
67 –  const double water_padding = 6.0;
68 –  const double lipid_spaceing = 8.0;
69 –
70 –
427    int i,j,k, l, m;
428    int nAtoms, atomIndex, molIndex, molID;
429    int* molSeq;
# Line 93 | Line 449 | int buildRandomBilayer( void ){
449    int foundLipid, foundWater;
450    int nLipids, lipidNatoms, nWaters, waterNatoms;
451    double testBox, maxLength;
96 –  
97 –  srand48( RAND_SEED );
452  
453 +  double waterRho, waterVol;
454  
455 <  // create the simInfo objects
456 <
102 <  simnfo = new SimInfo[3];
455 >  
456 >  srand48( RAND_SEED );
457  
458 +  // calculate the water parameters
459 +  
460 +  waterVol = waterCell * waterCell * waterCell;
461 +  waterRho = 4.0 / waterVol;
462  
463    // set the the lipidStamp
464  
465    foundLipid = 0;
466    foundWater = 0;
467 <  for(i=0; i<bsInfo.nComponents; i++){
468 <    if( !strcmp( bsInfo.compStamps[i]->getID(), bsInfo.lipidName ) ){
467 >  for(i=0; i<mainInfo->nComponents; i++){
468 >    
469 >    if( !strcmp( mainInfo->compStamps[i]->getID(), lipidName ) ){
470            
471        foundLipid = 1;
472 <      lipidStamp = bsInfo.compStamps[i];
473 <      nLipids = bsInfo.componentsNmol[i];
472 >      lipidStamp = mainInfo->compStamps[i];
473 >      nLipids = mainInfo->componentsNmol[i];
474      }
475 <    if( !strcmp( bsInfo.compStamps[i]->getID(), bsInfo.waterName ) ){
475 >    if( !strcmp( mainInfo->compStamps[i]->getID(), waterName ) ){
476            
477        foundWater = 1;
478            
479 <      waterStamp = bsInfo.compStamps[i];
480 <      nWaters = bsInfo.componentsNmol[i];
479 >      waterStamp = mainInfo->compStamps[i];
480 >      nWaters = mainInfo->componentsNmol[i];
481      }
482    }
483    if( !foundLipid ){
484      sprintf(painCave.errMsg,
485 <            "Could not find lipid \"%s\" in the bass file.\n",
486 <            bsInfo.lipidName );
485 >            "randomBilayer error: Could not find lipid \"%s\" in the bass file.\n",
486 >            lipidName );
487      painCave.isFatal = 1;
488      simError();
489    }
490    if( !foundWater ){
491      sprintf(painCave.errMsg,
492 <            "Could not find solvent \"%s\" in the bass file.\n",
493 <            bsInfo.waterName );
492 >            "randomBilayer error: Could not find solvent \"%s\" in the bass file.\n",
493 >            waterName );
494      painCave.isFatal = 1;
495      simError();
496    }
# Line 145 | Line 504 | int buildRandomBilayer( void ){
504    waterLocate = new MoLocator( waterStamp );
505    waterNatoms = waterStamp->getNAtoms();
506    
507 <  nAtoms = lipidNatoms;
507 >  // create a test box
508  
509 <  simnfo[0].n_atoms = nAtoms;
151 <  simnfo[0].atoms=new Atom*[nAtoms];
152 <
153 <  theConfig = simnfo[0].getConfiguration();
154 <  theConfig->createArrays( simnfo[0].n_atoms );
509 >  SimInfo* testInfo;
510  
511 <  atoms=simnfo[0].atoms;
512 <        
511 >  testInfo = new SimInfo();
512 >  testInfo->n_atoms = lipidNatoms;
513 >  theConfig = testInfo->getConfiguration();
514 >  theConfig->createArrays( lipidNatoms );
515 >  testInfo->atoms = new Atom*[lipidNatoms];
516 >  atoms = testInfo->atoms;
517  
518    // create the test box for initial water displacement
519  
520 <  testBox = maxLength + waterCell * 4.0; // pad with 4 cells
520 >  testBox = maxLength + waterCell * 10.0; // pad with 4 cells
521    nCells = (int)( testBox / waterCell + 1.0 );
522    int testWaters = 4 * nCells * nCells * nCells;
523    
# Line 251 | Line 610 | int buildRandomBilayer( void ){
610    const double boxTargetX = 66.22752;
611    const double boxTargetY = 60.53088;
612  
613 <  nCellsX = (int)ceil(boxTargetX / waterCell);
614 <  nCellsY = (int)ceil(boxTargetY / waterCell);
613 > //   nCellsX = (int)ceil(boxTargetX / waterCell);
614 > //   nCellsY = (int)ceil(boxTargetY / waterCell);
615    
616    int testTot;
617    int done = 0;
618 +  nCellsX = 0;
619 +  nCellsY = 0;
620    nCellsZ = 0;
621    while( !done ){
622          
623 +    nCellsX++;
624 +    nCellsY++;
625      nCellsZ++;
626      testTot = 4 * nCellsX * nCellsY * nCellsZ;
627          
# Line 304 | Line 667 | int buildRandomBilayer( void ){
667    
668    int reject;
669    int testDX, acceptedDX;
670 +  SimInfo* testInfo2;
671  
672    nAtoms = nLipids * lipidNatoms;
673 +  testInfo2 = new SimInfo();
674 +  testInfo2->n_atoms = nAtoms;
675 +  theConfig = testInfo2->getConfiguration();
676 +  theConfig->createArrays( nAtoms );
677 +  testInfo2->atoms = new Atom*[nAtoms];
678 +  atoms = testInfo2->atoms;
679  
310 –  simnfo[1].n_atoms = nAtoms;
311 –  simnfo[1].atoms=new Atom*[nAtoms];
312 –
313 –  theConfig = simnfo[1].getConfiguration();
314 –  theConfig->createArrays( simnfo[1].n_atoms );
315 –
316 –  atoms=simnfo[1].atoms;
317 –
680    rCutSqr = lipid_spaceing * lipid_spaceing;
681  
682    for(i=0; i<nLipids; i++ ){
# Line 367 | Line 729 | int buildRandomBilayer( void ){
729        else{
730          done = 1;
731          std::cout << (i+1) << " has been accepted\n";
732 +        std::cout.flush();
733        }
734      }
735    }
736          
737  
738 <  // zSort of the lipid positions
738 > //   // zSort of the lipid positions
739  
740  
741 <  vector< pair<int,double> >zSortArray;
742 <  for(i=0;i<nLipids;i++)
743 <    zSortArray.push_back( make_pair(i, lipidSites[i].pos[2]) );
741 > //   vector< pair<int,double> >zSortArray;
742 > //   for(i=0;i<nLipids;i++)
743 > //     zSortArray.push_back( make_pair(i, lipidSites[i].pos[2]) );
744  
745 <  sort(zSortArray.begin(),zSortArray.end(),SortCond());
745 > //   sort(zSortArray.begin(),zSortArray.end(),SortCond());
746  
747 <  ofstream outFile( "./zipper.bass", ios::app);
747 > //   ofstream outFile( "./zipper.bass", ios::app);
748  
749 <  for(i=0; i<nLipids; i++){
750 <    outFile << "zConstraint[" << i << "]{\n"
751 <            << "  molIndex = " << zSortArray[i].first <<  ";\n"
752 <            << "  zPos = ";
749 > //   for(i=0; i<nLipids; i++){
750 > //     outFile << "zConstraint[" << i << "]{\n"
751 > //          << "  molIndex = " << zSortArray[i].first <<  ";\n"
752 > //          << "  zPos = ";
753  
754 <    if(i<32) outFile << "60.0;\n";
755 <    else outFile << "100.0;\n";
754 > //     if(i<32) outFile << "60.0;\n";
755 > //     else outFile << "100.0;\n";
756  
757 <    outFile << "  kRatio = 0.5;\n"
758 <            << "}\n";
759 <  }
757 > //     outFile << "  kRatio = 0.5;\n"
758 > //          << "}\n";
759 > //   }
760    
761 <  outFile.close();
761 > //   outFile.close();
762  
763  
764    // cut out the waters that overlap with the lipids.
# Line 467 | Line 830 | int buildRandomBilayer( void ){
830  
831    // clean up our messes before building the final system.
832  
833 <  simnfo[0].getConfiguration()->destroyArrays();
834 <  simnfo[1].getConfiguration()->destroyArrays();
833 >  testInfo->getConfiguration()->destroyArrays();
834 >  testInfo2->getConfiguration()->destroyArrays();
835  
836    // create the real Atom arrays
837    
# Line 488 | Line 851 | int buildRandomBilayer( void ){
851      nAtoms += waterNatoms;
852    }
853    
854 <  theConfig = simnfo[2].getConfiguration();
854 >  theConfig = mainInfo->getConfiguration();
855    theConfig->createArrays( nAtoms );
856 <  simnfo[2].atoms = new Atom*[nAtoms];
857 <  atoms = simnfo[2].atoms;
858 <  simnfo[2].n_atoms = nAtoms;
856 >  mainInfo->atoms = new Atom*[nAtoms];
857 >  atoms = mainInfo->atoms;
858 >  mainInfo->n_atoms = nAtoms;
859    
860 <  // initialize lipid positions
860 >  // set up the SimInfo object
861 >  
862 >  double Hmat[3][3];
863  
864 +  Hmat[0][0] = box_x;
865 +  Hmat[0][1] = 0.0;
866 +  Hmat[0][2] = 0.0;
867 +
868 +  Hmat[1][0] = 0.0;
869 +  Hmat[1][1] = box_y;
870 +  Hmat[1][2] = 0.0;
871 +
872 +  Hmat[2][0] = 0.0;
873 +  Hmat[2][1] = 0.0;
874 +  Hmat[2][2] = box_z;
875 +    
876 +  mainInfo->setBoxM( Hmat );
877 +
878 +  // center the system on (0,0,0)
879 +
880 +  for(j=0;j<nLipids;j++){
881 +
882 +    mainInfo->wrapVector( lipidSites[j].pos );
883 +  }
884 +
885 +  for(j=0;j<newWaters;j++){
886 +
887 +    mainInfo->wrapVector( waterSites[j].pos );
888 +  }
889 +  
890 +  // initialize lipid positions
891 +  
892    molIndex = 0;
893    for(i=0; i<nLipids; i++ ){
894      lipidLocate->placeMol( lipidSites[i].pos, lipidSites[i].rot, atoms,
# Line 516 | Line 909 | int buildRandomBilayer( void ){
909      }
910    }  
911  
519 –  // set up the SimInfo object
520 –  
521 –  double Hmat[3][3];
912  
523 –  Hmat[0][0] = box_x;
524 –  Hmat[0][1] = 0.0;
525 –  Hmat[0][2] = 0.0;
913  
527 –  Hmat[1][0] = 0.0;
528 –  Hmat[1][1] = box_y;
529 –  Hmat[1][2] = 0.0;
530 –
531 –  Hmat[2][0] = 0.0;
532 –  Hmat[2][1] = 0.0;
533 –  Hmat[2][2] = box_z;
534 –  
535 –
536 –  bsInfo.boxX = box_x;
537 –  bsInfo.boxY = box_y;
538 –  bsInfo.boxZ = box_z;
539 –  
540 –  simnfo[2].setBoxM( Hmat );
541 –
542 –  sprintf( simnfo[2].sampleName, "%s.dump", bsInfo.outPrefix );
543 –  sprintf( simnfo[2].finalName, "%s.init", bsInfo.outPrefix );
544 –
914    // set up the writer and write out
915    
916 <  writer = new DumpWriter( &simnfo[2] );
916 >  writer = new DumpWriter( mainInfo );
917    writer->writeFinal( 0.0 );
918          
550 –  // clean up the memory
551 –  
552 –  //     if( molMap != NULL )   delete[] molMap;
553 –  //     if( cardDeck != NULL ) delete[] cardDeck;
554 –  //     if( locate != NULL ){
555 –  //       for(i=0; i<bsInfo.nComponents; i++){
556 –  //             delete locate[i];
557 –  //       }
558 –  //       delete[] locate;
559 –  //     }
560 –  //     if( atoms != NULL ){
561 –  //       for(i=0; i<nAtoms; i++){
562 –  //             delete atoms[i];
563 –  //       }
564 –  //       Atom::destroyArrays();
565 –  //       delete[] atoms;
566 –  //     }
567 –  //     if( molSeq != NULL ) delete[] molSeq;
568 –  //     if( simnfo != NULL ) delete simnfo;
569 –  //     if( writer != NULL ) delete writer;
570 –
919    return 1;
920   }
921  
# Line 583 | Line 931 | void buildMap( double &x, double &y, double &z,
931    if(z < 0) z -= boxZ * (double)( (int)( (z / boxZ)  - 0.5 ) );
932    else z -= boxZ * (double)( (int)( (z / boxZ ) + 0.5));
933   }
934 +
935 + /***************************************************************************
936 + * prints out the usage for the command line arguments, then exits.
937 + ***************************************************************************/
938 +
939 + void usage(){
940 +  (void)fprintf(stdout,
941 +                "\n"
942 +                "The proper usage is: %s [options] <input_file>\n"
943 +                "\n"
944 +                "Options:\n"
945 +                "\n"
946 +                "   short:\n"
947 +                "   ------\n"
948 +                "   -o <name>       The output prefix\n"
949 +                "   -l <lipidName>  The name of the lipid molecule specified in the BASS file.\n"
950 +                "   -w <waterName>  The name of the water molecule specified in the BASS file.\n"
951 +
952 +                "\n"
953 +                "   long:\n"
954 +                "   -----\n"
955 +
956 +                "   --version          displays the version number\n"
957 +                "   --help             displays this help message.\n"
958 +                "   --waterBuffer <#>  sets the distance of closest approach of the water around the lipid\n"
959 +                "                        defaults to 5.0\n"
960 +                "   --lipidBuffer <#>  sets the distance of closest approach between two lipids\n"
961 +                "                        defaults to 6.0\n"
962 +                "   --waterLattice <#> sets the water lattice spacing\n"
963 +                "                        defaults to 4.929 ( 1 g/cm^3 )\n"
964 +                "\n"
965 +                "\n",
966 +                programName);
967 + }

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