def makeWater(this, c, border = 1):
#Border is in percentage of free space around water molecules
path = this.path;
p = this.p;
s = this.s;
T = this.T;
resetRun = this.resetRun;
if(path == ""):
print "A save directory is needed to create a state";
print "Use setDir(<dirName>) to set a save directory";
return;
#end
if(s[0] == 0):
print "Specify simulation volume";
return;
#end
if(len(c) != 3 or c[0] == 0):
print "Specify number of cells";
return;
#end
#Removing all data from previous simulations
lastSim = len(this.simulations) - 1;
simPath = path + "/" + str(lastSim + 1) + "_H2OInit";
resetRun(simPath);
os.makedirs(simPath);
N = mdi.water(s, c, simPath, T, border);
datafilename = simPath + "/init/data.dat";
datafile = open(datafilename, "w");
datafile.write("1 1 1\n");
datafile.write(str(s[0]) + " " + str(s[1]) + " " + str(s[2]) + "\n");
datafile.write("0\n0\n");
datafile.write(str(int(N)) + "\n");
datafile.close();
this.simulations.append(simPath);
this.stateNumbers.append(0);
this.splitted.append(False);
return lastSim + 1;
def makeCristobalite(this, c):
resetRun = this.resetRun;
path = this.path;
p = this.p;
s = this.s;
T = this.T;
if(path == ""):
print "A save directory is needed to create a state";
print "Use setDir(<dirName>) to set a save directory";
exit();
#end
if(s[0] == 0):
print "Specify simulation volume";
exit();
#end
if(len(c) != 3 or c[0] == 0):
print "Specify number of cells";
exit();
#end
lastSim = len(this.simulations) - 1;
simPath = path + "/" + str(lastSim + 1) + "_SiO2Init";
resetRun(simPath);
os.makedirs(simPath);
N = mdi.cristobalite(s, c, T, simPath);
datafilename = simPath + "/init/data.dat";
datafile = open(datafilename, "w");
datafile.write("1 1 1\n");
datafile.write(str(s[0]) + " " + str(s[1]) + " " + str(s[2]) + "\n");
datafile.write("0\n0\n");
datafile.write(str(N) + "\n");
datafile.close();
this.simulations.append(simPath);
this.stateNumbers.append(0);
this.splitted.append(False);
return lastSim + 1;
