1 |
/* |
2 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
* |
4 |
* The University of Notre Dame grants you ("Licensee") a |
5 |
* non-exclusive, royalty free, license to use, modify and |
6 |
* redistribute this software in source and binary code form, provided |
7 |
* that the following conditions are met: |
8 |
* |
9 |
* 1. Acknowledgement of the program authors must be made in any |
10 |
* publication of scientific results based in part on use of the |
11 |
* program. An acceptable form of acknowledgement is citation of |
12 |
* the article in which the program was described (Matthew |
13 |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
* Parallel Simulation Engine for Molecular Dynamics," |
16 |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
* |
18 |
* 2. Redistributions of source code must retain the above copyright |
19 |
* notice, this list of conditions and the following disclaimer. |
20 |
* |
21 |
* 3. Redistributions in binary form must reproduce the above copyright |
22 |
* notice, this list of conditions and the following disclaimer in the |
23 |
* documentation and/or other materials provided with the |
24 |
* distribution. |
25 |
* |
26 |
* This software is provided "AS IS," without a warranty of any |
27 |
* kind. All express or implied conditions, representations and |
28 |
* warranties, including any implied warranty of merchantability, |
29 |
* fitness for a particular purpose or non-infringement, are hereby |
30 |
* excluded. The University of Notre Dame and its licensors shall not |
31 |
* be liable for any damages suffered by licensee as a result of |
32 |
* using, modifying or distributing the software or its |
33 |
* derivatives. In no event will the University of Notre Dame or its |
34 |
* licensors be liable for any lost revenue, profit or data, or for |
35 |
* direct, indirect, special, consequential, incidental or punitive |
36 |
* damages, however caused and regardless of the theory of liability, |
37 |
* arising out of the use of or inability to use software, even if the |
38 |
* University of Notre Dame has been advised of the possibility of |
39 |
* such damages. |
40 |
*/ |
41 |
|
42 |
#include <cstdlib> |
43 |
#include <cstdio> |
44 |
#include <cstring> |
45 |
#include <cmath> |
46 |
#include <iostream> |
47 |
#include <string> |
48 |
#include <map> |
49 |
#include <fstream> |
50 |
#include <algorithm> |
51 |
|
52 |
#include "config.h" |
53 |
#include "shapedLatticeSpherical.hpp" |
54 |
#include "nanoparticleBuilderCmd.h" |
55 |
#include "lattice/LatticeFactory.hpp" |
56 |
#include "utils/MoLocator.hpp" |
57 |
#include "lattice/Lattice.hpp" |
58 |
#include "brains/Register.hpp" |
59 |
#include "brains/SimInfo.hpp" |
60 |
#include "brains/SimCreator.hpp" |
61 |
#include "io/DumpWriter.hpp" |
62 |
#include "math/Vector3.hpp" |
63 |
#include "math/SquareMatrix3.hpp" |
64 |
#include "utils/StringUtils.hpp" |
65 |
|
66 |
using namespace std; |
67 |
using namespace oopse; |
68 |
void createMdFile(const std::string&oldMdFileName, |
69 |
const std::string&newMdFileName, |
70 |
std::vector<int> numMol); |
71 |
|
72 |
int main(int argc, char *argv []) { |
73 |
|
74 |
//register force fields |
75 |
registerForceFields(); |
76 |
registerLattice(); |
77 |
|
78 |
gengetopt_args_info args_info; |
79 |
std::string latticeType; |
80 |
std::string inputFileName; |
81 |
std::string outputFileName; |
82 |
|
83 |
Lattice *simpleLat; |
84 |
MoLocator* locator; |
85 |
int* numMol; |
86 |
int nComponents; |
87 |
double latticeConstant; |
88 |
std::vector<double> lc; |
89 |
double mass; |
90 |
const double rhoConvertConst = 1.661; |
91 |
double density; |
92 |
double particleRadius; |
93 |
|
94 |
Mat3x3d hmat; |
95 |
std::vector<Vector3d> latticePos; |
96 |
std::vector<Vector3d> latticeOrt; |
97 |
int numMolPerCell; |
98 |
int nShells; /* Number of shells in nanoparticle*/ |
99 |
|
100 |
DumpWriter *writer; |
101 |
|
102 |
// Parse Command Line Arguments |
103 |
if (cmdline_parser(argc, argv, &args_info) != 0) |
104 |
exit(1); |
105 |
|
106 |
/* get lattice type */ |
107 |
latticeType = "FCC"; |
108 |
|
109 |
/* get input file name */ |
110 |
if (args_info.inputs_num) |
111 |
inputFileName = args_info.inputs[0]; |
112 |
else { |
113 |
sprintf(painCave.errMsg, "No input .md file name was specified" |
114 |
"on the command line"); |
115 |
painCave.isFatal = 1; |
116 |
cmdline_parser_print_help(); |
117 |
simError(); |
118 |
} |
119 |
|
120 |
/* parse md file and set up the system */ |
121 |
SimCreator oldCreator; |
122 |
SimInfo* oldInfo = oldCreator.createSim(inputFileName, false); |
123 |
|
124 |
latticeConstant = args_info.latticeCnst_arg; |
125 |
particleRadius = args_info.radius_arg; |
126 |
Globals* simParams = oldInfo->getSimParams(); |
127 |
|
128 |
/* Create nanoparticle */ |
129 |
shapedLatticeSpherical nanoParticle(latticeConstant, latticeType, |
130 |
particleRadius); |
131 |
|
132 |
/* Build a lattice and get lattice points for this lattice constant */ |
133 |
vector<Vector3d> sites = nanoParticle.getSites(); |
134 |
vector<Vector3d> orientations = nanoParticle.getOrientations(); |
135 |
|
136 |
std::cout <<"nSites: " << sites.size() << std::endl; |
137 |
|
138 |
/* Get number of lattice sites */ |
139 |
int nSites = sites.size(); |
140 |
|
141 |
std::vector<Component*> components = simParams->getComponents(); |
142 |
std::vector<RealType> molFractions; |
143 |
std::vector<RealType> molecularMasses; |
144 |
std::vector<int> nMol; |
145 |
nComponents = components.size(); |
146 |
|
147 |
if (nComponents == 1) { |
148 |
molFractions.push_back(1.0); |
149 |
} else { |
150 |
if (args_info.molFraction_given == nComponents) { |
151 |
for (int i = 0; i < nComponents; i++) { |
152 |
molFractions.push_back(args_info.molFraction_arg[i]); |
153 |
} |
154 |
} else if (args_info.molFraction_given == nComponents-1) { |
155 |
RealType remainingFraction = 1.0; |
156 |
for (int i = 0; i < nComponents-1; i++) { |
157 |
molFractions.push_back(args_info.molFraction_arg[i]); |
158 |
remainingFraction -= molFractions[i]; |
159 |
} |
160 |
molFractions.push_back(remainingFraction); |
161 |
} else { |
162 |
sprintf(painCave.errMsg, "nanoparticleBuilder can't figure out molFractions " |
163 |
"for all of the components in the <MetaData> block."); |
164 |
painCave.isFatal = 1; |
165 |
simError(); |
166 |
} |
167 |
} |
168 |
|
169 |
RealType totalFraction = 0.0; |
170 |
|
171 |
/* Do some simple sanity checking*/ |
172 |
|
173 |
for (int i = 0; i < nComponents; i++) { |
174 |
if (molFractions.at(i) < 0.0) { |
175 |
sprintf(painCave.errMsg, "One of the requested molFractions was" |
176 |
" less than zero!"); |
177 |
painCave.isFatal = 1; |
178 |
simError(); |
179 |
} |
180 |
if (molFractions.at(i) > 1.0) { |
181 |
sprintf(painCave.errMsg, "One of the requested molFractions was" |
182 |
" greater than one!"); |
183 |
painCave.isFatal = 1; |
184 |
simError(); |
185 |
} |
186 |
totalFraction += molFractions.at(i); |
187 |
} |
188 |
if (abs(totalFraction - 1.0) > 1e-6) { |
189 |
sprintf(painCave.errMsg, "The sum of molFractions was not close enough to 1.0"); |
190 |
painCave.isFatal = 1; |
191 |
simError(); |
192 |
} |
193 |
|
194 |
int remaining = nSites; |
195 |
for (int i=0; i < nComponents-1; i++) { |
196 |
nMol.push_back(int((RealType)nSites * molFractions.at(i))); |
197 |
remaining -= nMol.at(i); |
198 |
} |
199 |
nMol.push_back(remaining); |
200 |
|
201 |
|
202 |
|
203 |
// recompute actual mol fractions and perform final sanity check: |
204 |
|
205 |
int totalMolecules = 0; |
206 |
RealType totalMass = 0.0; |
207 |
for (int i=0; i < nComponents; i++) { |
208 |
molFractions[i] = (RealType)(nMol.at(i))/(RealType)nSites; |
209 |
totalMolecules += nMol.at(i); |
210 |
molecularMasses.push_back(getMolMass(oldInfo->getMoleculeStamp(i), |
211 |
oldInfo->getForceField())); |
212 |
totalMass += (RealType)(nMol.at(i)) * molecularMasses.at(i); |
213 |
} |
214 |
RealType avgMass = totalMass / (RealType) totalMolecules; |
215 |
|
216 |
if (totalMolecules != nSites) { |
217 |
sprintf(painCave.errMsg, "Computed total number of molecules is not equal " |
218 |
"to the number of lattice sites!"); |
219 |
painCave.isFatal = 1; |
220 |
simError(); |
221 |
} |
222 |
|
223 |
vector<int> ids; |
224 |
for (int i = 0; i < sites.size(); i++) ids.push_back(i); |
225 |
/* Random particle is the default case*/ |
226 |
if (!args_info.ShellRadius_given){ |
227 |
/* do the iPod thing, Shuffle da vector */ |
228 |
std::random_shuffle(ids.begin(), ids.end()); |
229 |
} else{ /*Handle core-shell with multiple components.*/ |
230 |
std::cout << "Creating a core-shell nanoparticle." << std::endl; |
231 |
if (nComponents != args_info.ShellRadius_given + 1){ |
232 |
sprintf(painCave.errMsg, "Number of .md components " |
233 |
"does not match the number of shell radius specifications"); |
234 |
painCave.isFatal = 1; |
235 |
simError(); |
236 |
} |
237 |
|
238 |
} |
239 |
|
240 |
|
241 |
|
242 |
|
243 |
outputFileName = args_info.output_arg; |
244 |
|
245 |
|
246 |
//creat new .md file on fly which corrects the number of molecule |
247 |
createMdFile(inputFileName, outputFileName, nMol); |
248 |
|
249 |
if (oldInfo != NULL) |
250 |
delete oldInfo; |
251 |
|
252 |
|
253 |
// We need to read in new siminfo object. |
254 |
//parse md file and set up the system |
255 |
//SimCreator NewCreator; |
256 |
SimCreator newCreator; |
257 |
SimInfo* NewInfo = newCreator.createSim(outputFileName, false); |
258 |
|
259 |
|
260 |
// Place molecules |
261 |
Molecule* mol; |
262 |
SimInfo::MoleculeIterator mi; |
263 |
mol = NewInfo->beginMolecule(mi); |
264 |
int l = 0; |
265 |
|
266 |
for (int i = 0; i < nComponents; i++){ |
267 |
locator = new MoLocator(NewInfo->getMoleculeStamp(i), |
268 |
NewInfo->getForceField()); |
269 |
for (int n = 0; n < nMol.at(i); n++) { |
270 |
mol = NewInfo->getMoleculeByGlobalIndex(l); |
271 |
locator->placeMol(sites[ids[l]], orientations[ids[l]], mol); |
272 |
l++; |
273 |
} |
274 |
} |
275 |
|
276 |
|
277 |
|
278 |
//fill Hmat |
279 |
hmat(0, 0)= 2.0*particleRadius; |
280 |
hmat(0, 1) = 0.0; |
281 |
hmat(0, 2) = 0.0; |
282 |
|
283 |
hmat(1, 0) = 0.0; |
284 |
hmat(1, 1) = 2.0*particleRadius; |
285 |
hmat(1, 2) = 0.0; |
286 |
|
287 |
hmat(2, 0) = 0.0; |
288 |
hmat(2, 1) = 0.0; |
289 |
hmat(2, 2) = 2.0*particleRadius; |
290 |
|
291 |
//set Hmat |
292 |
NewInfo->getSnapshotManager()->getCurrentSnapshot()->setHmat(hmat); |
293 |
|
294 |
|
295 |
//create dumpwriter and write out the coordinates |
296 |
writer = new DumpWriter(NewInfo, outputFileName); |
297 |
|
298 |
if (writer == NULL) { |
299 |
sprintf(painCave.errMsg, "Error in creating dumpwrite object "); |
300 |
painCave.isFatal = 1; |
301 |
simError(); |
302 |
} |
303 |
|
304 |
writer->writeDump(); |
305 |
|
306 |
// deleting the writer will put the closing at the end of the dump file |
307 |
|
308 |
delete writer; |
309 |
|
310 |
// cleanup a by calling sim error..... |
311 |
sprintf(painCave.errMsg, "A new OOPSE MD file called \"%s\" has been " |
312 |
"generated.\n", outputFileName.c_str()); |
313 |
painCave.isFatal = 0; |
314 |
simError(); |
315 |
return 0; |
316 |
} |
317 |
|
318 |
void createMdFile(const std::string&oldMdFileName, const std::string&newMdFileName, |
319 |
std::vector<int> nMol) { |
320 |
ifstream oldMdFile; |
321 |
ofstream newMdFile; |
322 |
const int MAXLEN = 65535; |
323 |
char buffer[MAXLEN]; |
324 |
|
325 |
//create new .md file based on old .md file |
326 |
oldMdFile.open(oldMdFileName.c_str()); |
327 |
newMdFile.open(newMdFileName.c_str()); |
328 |
|
329 |
oldMdFile.getline(buffer, MAXLEN); |
330 |
|
331 |
int i = 0; |
332 |
while (!oldMdFile.eof()) { |
333 |
|
334 |
//correct molecule number |
335 |
if (strstr(buffer, "nMol") != NULL) { |
336 |
if(i<nMol.size()){ |
337 |
sprintf(buffer, "\tnMol = %i;", nMol.at(i)); |
338 |
newMdFile << buffer << std::endl; |
339 |
i++; |
340 |
} |
341 |
} else |
342 |
newMdFile << buffer << std::endl; |
343 |
|
344 |
oldMdFile.getline(buffer, MAXLEN); |
345 |
} |
346 |
|
347 |
oldMdFile.close(); |
348 |
newMdFile.close(); |
349 |
} |
350 |
|