int(self.S.setgridz.GetValue())
except:
self.errorPopup("box z size must be an integer number!", "ERROR!")
return
if int(self.S.setgridx.GetValue())==0 or int(self.S.setgridy.GetValue())==0 or int(self.S.setgridx.GetValue())==0:
self.errorPopup("box information contains zero values. System generation will be skipped...", "WARNING!")
try:
self.makeFile(fname)
except Exception, e:
self.errorPopup("problem in input file!\n"%e, "ERROR!")
return
#try:
A.run(fname)
#except Exception, e:
# self.errorPopup("polymer generation failed!\n%s"%e, "ERROR!")
# return
#os.remove(dbname)
os.remove(fname)
self.errorPopup("Files generation complete!", "SUCCESS!")
def makeFile(self,fname):
fout=open(fname,"w")
fout.write("mode gromacs\n")
def OnMake(self, event):
#dbname="db_tmp"
#try:
# self.db.save(dbname)
#except:
# self.errorPopup("could not prepare database!", "ERROR!")
# return
#check that concentrations are 100%. If one element only, force 100%, else check sum
if self.P.lc.GetItemCount() == 1:
self.P.lc.SetStringItem(0, 4, str(100.0))
else:
conc = 0
for i in range(0, self.P.lc.GetItemCount(), 1):
c = self.P.lc.GetItem(itemIdx=i, col=4).GetText()
try:
conc += float(c)
except:
self.errorPopup(
"concentration of polymer %s must be\na number between 0 and 100!"
% self.P.lc.GetItem(itemIdx=i, col=0).GetText(),
"ERROR!")
return
#if conc!=100:
#self.errorPopup("sum of polymer concentrations is equal to %s (expected 100)\nTreating concentrations as ratios!"%conc, "WARNING!")
##self.errorPopup("sum of polymer concentrations\n should be equal to 100 percent!", "ERROR!")
##return
#check box size information consistency
try:
int(self.S.setgridx.GetValue())
except:
self.errorPopup("box x size must be an integer number!", "ERROR!")
return
try:
int(self.S.setgridy.GetValue())
except:
self.errorPopup("box y size must be an integer number!", "ERROR!")
return
try:
int(self.S.setgridz.GetValue())
except:
self.errorPopup("box z size must be an integer number!", "ERROR!")
return
if int(self.S.setgridx.GetValue()) == 0 or int(
self.S.setgridy.GetValue()) == 0 or int(
self.S.setgridx.GetValue()) == 0:
self.errorPopup(
"box information contains zero values. System generation will be skipped...",
"WARNING!")
fname_in = "input_tmp"
dirname = os.path.dirname(os.path.realpath(__file__))
fname = os.path.join(dirname, fname_in)
try:
self.makeFile(fname)
except Exception as e:
self.errorPopup("problem in input file!\n" % e, "ERROR!")
#os.remove(dbname)
os.remove(fname)
return
try:
A.run(fname)
except Exception as e:
self.errorPopup("polymer generation failed!\n%s" % e, "ERROR!")
#os.remove(dbname)
os.remove(fname)
return
#os.remove(dbname)
os.remove(fname)
self.errorPopup("Files generation complete!", "SUCCESS!")
