1 |
< |
/* |
1 |
> |
/* |
2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
|
* |
4 |
|
* The University of Notre Dame grants you ("Licensee") a |
111 |
|
exit(1); |
112 |
|
|
113 |
|
|
114 |
< |
|
114 |
> |
// Check for lib CGAL, if we don't have it, we should exit.... |
115 |
> |
|
116 |
> |
#ifndef HAVE_CGAL |
117 |
> |
std::cerr << "nanoRodBuilder requires libCGAL to function, please rebuild OOPSE with libCGAL." |
118 |
> |
<< std::endl; |
119 |
> |
exit(1); |
120 |
> |
#endif |
121 |
> |
|
122 |
> |
|
123 |
> |
|
124 |
|
//get lattice type |
125 |
|
latticeType = UpperCase(args_info.latticetype_arg); |
126 |
|
|
203 |
|
|
204 |
|
|
205 |
|
// Create geometry for nanocrystal |
206 |
< |
#ifdef HAVE_GCAL |
206 |
> |
#ifdef HAVE_CGAL |
207 |
|
GeometryBuilder myGeometry(rodLength,rodDiameter); |
208 |
|
#endif |
209 |
|
|
253 |
|
|
254 |
|
for(int l = 0; l < numMolPerCell; l++) { |
255 |
|
|
256 |
< |
#ifdef HAVE_GCAL |
256 |
> |
#ifdef HAVE_CGAL |
257 |
|
if (myGeometry.isInsidePolyhedron(latticePos[l][0],latticePos[l][1],latticePos[l][2])){ |
258 |
|
numMol++; |
259 |
|
} |
251 |
– |
#else |
252 |
– |
numMol++; |
260 |
|
#endif |
261 |
|
} |
262 |
|
} |
341 |
|
if (writer == NULL) { |
342 |
|
std::cerr << "error in creating DumpWriter" << std::endl; |
343 |
|
exit(1); |
344 |
< |
} |
344 |
> |
} |
345 |
|
|
346 |
|
writer->writeDump(); |
347 |
|
std::cout << "new initial configuration file: " << outInitFileName |