void saveConfiguration() {
// create strings list from arrays
try {
BufferedWriter writer = Files.newBufferedWriter(myConfigPath, Charset.forName("UTF-8"));
final double avgEnergy1 = myEnsemble.getAvgEnergy(0);
final double avgEnergy2 = myEnsemble.getAvgEnergy(1);
// first line format:
//
// current step, boxBorder, avg. energy 1 (per prtcl), avg density 1, avg. energy 2, avg.
// density 2, total Gamma
writer.write(
""
+ myEnsemble.getCurrStep()
+ "\t"
+ myEnsemble.getBoxBorder()
+ "\t"
+ long_format.format(avgEnergy1)
+ "\t"
+ long_format.format(myEnsemble.getDensitiesAvg()[0])
+ "\t"
+ long_format.format(avgEnergy2)
+ "\t"
+ long_format.format(myEnsemble.getDensitiesAvg()[1])
+ "\t"
+ short_format.format(myEnsemble.opt.getGamma())
+ "\t");
writer.newLine();
writeCoordinates(writer);
writer.close();
} catch (IOException e) {
e.printStackTrace();
System.out.println("ERROR: failed to save state for " + myFolder);
}
}
/**
* Loads state from given strings array, treating first line as a general parameters and all other
* as an array of particles' coordinates inside correspondent boxes.
*
* <p>throws Exception if no valid config could be read (either
*/
private void readCoordinates(List<String> strings) throws Exception {
// first line format:
// current step, boxBorder, avg. energy 1 (per prtcl), avg density 1, avg. energy 2, avg.
// density 2, total Gamma
String firstline = strings.remove(0);
myEnsemble.setCurrStep(Integer.parseInt(firstline.split("\\s+")[0]));
final int boxBorder = Integer.parseInt(firstline.split("\\s+")[1]);
myEnsemble.setBoxBorder(boxBorder);
final double avgE1 = Double.parseDouble(firstline.split("\\s+")[2]);
final double density1 = Double.parseDouble(firstline.split("\\s+")[3]);
final double avgE2 = Double.parseDouble(firstline.split("\\s+")[4]);
final double density2 = Double.parseDouble(firstline.split("\\s+")[5]);
myEnsemble.setCurrReducedEnergies(avgE1, avgE2);
myEnsemble.setDensitiesAvg(density1, density2);
if (strings.size() != Nei * 2) {
throw new IndexOutOfBoundsException("file size doesn't fit particles number");
}
for (int type = 0; type < 2; type++) {
for (int i = 0 + type * Nei; i < Nei + type * Nei; i++) {
String[] strs = strings.get(i).split("\\s");
prtcls[type][0][i - type * Nei] = Double.parseDouble(strs[0]);
prtcls[type][1][i - type * Nei] = Double.parseDouble(strs[1]);
prtcls[type][2][i - type * Nei] = Double.parseDouble(strs[2]);
}
}
}
public GibbsConfigurationManager(GibbsEnsemble ensemble) {
myEnsemble = ensemble;
myFolder = ensemble.myFolder;
configFile = IEnsemble.STATE_FILE;
Nei = ensemble.Nei;
myConfigPath = GibbsConfigurationManager.getPath(myFolder + "/" + configFile);
short_format = myEnsemble.SHORT_FORMAT;
long_format = myEnsemble.FORMAT;
prtcls = myEnsemble.getParticles();
// OPTIONS first bit == save longtail
saveLongTail = ((myEnsemble.opt.getStrategy() & 1) == 1);
// corrNormirovka = 4. * (boxSize * boxSize * boxSize) / (Nei * Nei);
// corrDr = Math.sqrt(3.0 * boxSize * boxSize) / 1.99999999999 / (CORR_LENGTH);
// corrArray[0] = new double[CORR_LENGTH];
// corrArray[1] = new double[CORR_LENGTH];
// corrArray[2] = new double[CORR_LENGTH];
}
/** fill random arrays of particles, resetting all counters */
void initParticlesPosition() {
final double[] boxSizes = myEnsemble.getBoxSizes();
final int boxBorder = myEnsemble.getBoxBorder();
// uniformly distribute particles in the box NaCL structure (fcc)
if (CLOptions.START_FROM_FCC) {
fillBoxFCC(0, boxBorder, boxSizes[0]);
fillBoxFCC(boxBorder, Nei, boxSizes[1]);
} else {
// random configuration.
for (int type = 0; type < 2; type++) {
for (int j = 0; j < Nei; j++) {
int box = (j < boxBorder) ? 0 : 1;
/* spreading the particles */
prtcls[type][0][j] = myEnsemble.myRandom(boxSizes[box]);
prtcls[type][1][j] = myEnsemble.myRandom(boxSizes[box]);
prtcls[type][2][j] = myEnsemble.myRandom(boxSizes[box]);
}
}
}
}
public void workOnFrequentCalc(int curr_step) {
// write reduced densities and particles numbers in the following format
// curr_step, N1, v*1, N2, v*2
try {
additionalStateWriter.write(
curr_step
+ "\t"
+ myEnsemble.getBoxBorder() * 2
+ "\t"
+ long_format.format(myEnsemble.getSizeParam(0))
+ "\t"
+ (Nei - myEnsemble.getBoxBorder()) * 2
+ "\t"
+ long_format.format(myEnsemble.getSizeParam(1))
+ "\t");
additionalStateWriter.newLine();
// System.out.println("written");
} catch (IOException e) {
System.out.println(
"ERROR: can't write " + myFolder + " gibbs state to " + GibbsEnsemble.GIBBS_STATE_FILE);
e.printStackTrace();
}
}
