def write_integrate_dia(self) :
#if we have lvcorr
backup_para = self.visual.properties.pop(self.template.j.name, None)#remove the para information
#change the name of the jdia property to j
if self.hamiltonian.properties.get(self.template.lvcorr.name):
backup_dia = self.visual.properties.pop(self.template.jdia.name, None)
if backup_dia :
newDia = Property(self.template.j.name)
newDia.add_values(self.template, backup_dia.values)
self.visual.properties.update({newDia.name:newDia})
printable1 = self.printable
printable1 += self.visual.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 = self.printable
printable2 += self.visual.__str__()
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
self.visual.properties.update({self.template.j.name:backup_para})#puts the para back where it belongs
if self.hamiltonian.properties.get(self.template.lvcorr.name):
self.visual.properties.update({backup_dia.name:backup_dia})
return (printable1, printable2)
def write_integrate_dia(self):
#if we have lvcorr
backup_para = self.visual.properties.pop(
self.template.j.name, None) #remove the para information
#change the name of the jdia property to j
if self.hamiltonian.properties.get(self.template.lvcorr.name):
backup_dia = self.visual.properties.pop(self.template.jdia.name,
None)
if backup_dia:
newDia = Property(self.template.j.name)
newDia.add_values(self.template, backup_dia.values)
self.visual.properties.update({newDia.name: newDia})
printable1 = self.printable
printable1 += self.visual.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 = self.printable
printable2 += self.visual.__str__()
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
self.visual.properties.update({self.template.j.name: backup_para
}) #puts the para back where it belongs
if self.hamiltonian.properties.get(self.template.lvcorr.name):
self.visual.properties.update({backup_dia.name: backup_dia})
return (printable1, printable2)
def write_j_dia(self, template):
#if we have lvcorr
visual = self.scf.contains(template.visual.name)
backup_para = visual.properties.pop(template.j.name, None)#remove the para information
#change the name of the jdia property to j
if self.hamiltonian.properties.get(template.lvcorr.name):
backup_dia = visual.properties.pop(template.jdia.name, None)
if backup_dia:
newDia = Property(template.j.name)
newDia.add_values(template, backup_dia.values)
visual.properties.update({newDia.name:newDia})
printable = self.printable
printable += visual.__str__()
printable += '*END OF\n'
visual.properties.update({template.j.name:backup_para})#puts the para back where it belongs
if self.hamiltonian.properties.get(template.lvcorr.name):
visual.properties.update({backup_dia.name:backup_dia})
return printable
def write_j_dia(self, template):
#if we have lvcorr
visual = self.scf.contains(template.visual.name)
backup_para = visual.properties.pop(template.j.name,
None) #remove the para information
#change the name of the jdia property to j
if self.hamiltonian.properties.get(template.lvcorr.name):
backup_dia = visual.properties.pop(template.jdia.name, None)
if backup_dia:
newDia = Property(template.j.name)
newDia.add_values(template, backup_dia.values)
visual.properties.update({newDia.name: newDia})
printable = self.printable
printable += visual.__str__()
printable += '*END OF\n'
visual.properties.update({template.j.name: backup_para
}) #puts the para back where it belongs
if self.hamiltonian.properties.get(template.lvcorr.name):
visual.properties.update({backup_dia.name: backup_dia})
return printable
class Integrate():
def __init__(self, template, scf, molecule):
self.template = template
self.scf = scf.copy()
self.visual = self.scf.remove(template.visual.name)
self.hamiltonian = self.scf.contains(template.hamiltonian.name)
#remove the .2D - it will be exchanged by the .2D_INT
self.visual.properties.pop(template.two_d.name, None)
self.printable = ''
for module in self.scf.modules:
self.printable += module.__str__()
self.axis_enum = ['X', 'Y', 'Z']#enumeration of the axis
# each index in the arrays represent an axis
#gross translation of what is a dot, to number index in a array [x,y,z]=[0,0,0]
#retrieve the perpendicular plane in a molecule (the plane where most atoms are closer to zero)
XZ = [0,2]
YZ = [1,2]
XY = [0,1]
self.p_planes = [YZ, XZ] if molecule.p_axis == 'Z' else [XZ, XY] if molecule.p_axis == 'X' else [YZ, XY]
#now, calculating
#since I found the perpendicular axis of a molecule, I can say that I can tranform it in two directions
#say, it is Z, there are (at least) two perpendicular self.p_planes to the molecule,
#XZ and YZ, then, I don't move the center of the coordinates: line1
#but move the other two, since there are 2 possibilities, we have to create 2 output files
#self.p_planes discovered, lets assemble 2 possible outputs
line1 = ['0.0', '0.0', '0.0']#each of this lines in the file, represent a line to be written to the output
line2 = ['0.0', '0.0', '0.0']#coordinates in the cartesian space
line3 = ['0.0', '0.0', '0.0']
indexForLine2 = self.p_planes[0][0]#this is the value of the first axis
indexForLine3 = self.p_planes[0][1]#this is the value of the second axis
line2[indexForLine2] = '10.0'
line3[indexForLine3] = '10.0'
self.option1 = []
self.option1.append(' '.join(line1))
self.option1.append(' '.join(line2))
self.option1.append('10')
self.option1.append(' '.join(line3))
self.option1.append('10')
self.option1.append('10')
#reset everything
line2 = ['0.0', '0.0', '0.0']
line3 = ['0.0', '0.0', '0.0']
indexForLine2 = self.p_planes[1][0]#this is the value of the first axis
indexForLine3 = self.p_planes[1][1]#this is the value of the second axis
line2[indexForLine2] = '10.0'
line3[indexForLine3] = '10.0'
self.option2 = []
self.option2.append(' '.join(line1))
self.option2.append(' '.join(line2))
self.option2.append('10')
self.option2.append(' '.join(line3))
self.option2.append('10')
self.option2.append('10')
#prepare the assembly of each of the inputs
self.option1_two_d_int = Property(template.two_d_int.name)
self.option2_two_d_int = Property(template.two_d_int.name)
self.option1_two_d_int.add_values(self.template, self.option1)
self.option2_two_d_int.add_values(self.template, self.option2)
def write_integrate_dia(self) :
#if we have lvcorr
backup_para = self.visual.properties.pop(self.template.j.name, None)#remove the para information
#change the name of the jdia property to j
if self.hamiltonian.properties.get(self.template.lvcorr.name):
backup_dia = self.visual.properties.pop(self.template.jdia.name, None)
if backup_dia :
newDia = Property(self.template.j.name)
newDia.add_values(self.template, backup_dia.values)
self.visual.properties.update({newDia.name:newDia})
printable1 = self.printable
printable1 += self.visual.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 = self.printable
printable2 += self.visual.__str__()
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
self.visual.properties.update({self.template.j.name:backup_para})#puts the para back where it belongs
if self.hamiltonian.properties.get(self.template.lvcorr.name):
self.visual.properties.update({backup_dia.name:backup_dia})
return (printable1, printable2)
def write_integrate_para(self):
## self.visual = self.scf.contains(self.template.visual.name)
#remove temporary the dia property
backup_dia = self.visual.properties.pop(self.template.jdia.name, None)
#print the module
printable1 = self.printable# se essa merda nao copiar a merda da string essa merda de linguagem que va a merda
printable1 += self.visual.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 = self.printable
printable2 += self.visual.__str__()
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
#restore the backup of the dia information
self.visual.properties.update({self.template.jdia.name:backup_dia})
return (printable1, printable2)
def write_integrate_total(self):
if self.hamiltonian.properties.get(self.template.lvcorr.name):
backup_jdia = self.visual.properties.pop(self.template.jdia.name, None)
if not backup_jdia:return ('','')
backup_jdia.name = self.template.j.name
printable1 = self.printable
printable1 += self.visual.name + '\n'
printable1 += backup_jdia.__str__()
printable2 = self.printable
printable2 += self.visual.name + '\n'
printable2 += backup_jdia.__str__()
for prop in self.visual.properties.itervalues():
printable1 += prop.__str__()
printable2 += prop.__str__()
for sub in self.visual.submodules.itervalues():
printable1 += sub.__str__()
printable2 += sub.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
backup_jdia.name = self.template.jdia.name
self.visual.properties.update({backup_jdia.name:backup_jdia})
return (printable1, printable2)
else:
return ('','')#for now, we wait for the inclusion of on script to generate the correct jtotal for levy-leblond
class Integrate():
def __init__(self, template, scf, molecule):
self.template = template
self.scf = scf.copy()
self.visual = self.scf.remove(template.visual.name)
self.hamiltonian = self.scf.contains(template.hamiltonian.name)
#remove the .2D - it will be exchanged by the .2D_INT
self.visual.properties.pop(template.two_d.name, None)
self.printable = ''
for module in self.scf.modules:
self.printable += module.__str__()
self.axis_enum = ['X', 'Y', 'Z'] #enumeration of the axis
# each index in the arrays represent an axis
#gross translation of what is a dot, to number index in a array [x,y,z]=[0,0,0]
#retrieve the perpendicular plane in a molecule (the plane where most atoms are closer to zero)
XZ = [0, 2]
YZ = [1, 2]
XY = [0, 1]
self.p_planes = [YZ, XZ] if molecule.p_axis == 'Z' else [
XZ, XY
] if molecule.p_axis == 'X' else [YZ, XY]
#now, calculating
#since I found the perpendicular axis of a molecule, I can say that I can tranform it in two directions
#say, it is Z, there are (at least) two perpendicular self.p_planes to the molecule,
#XZ and YZ, then, I don't move the center of the coordinates: line1
#but move the other two, since there are 2 possibilities, we have to create 2 output files
#self.p_planes discovered, lets assemble 2 possible outputs
line1 = [
'0.0', '0.0', '0.0'
] #each of this lines in the file, represent a line to be written to the output
line2 = ['0.0', '0.0', '0.0'] #coordinates in the cartesian space
line3 = ['0.0', '0.0', '0.0']
indexForLine2 = self.p_planes[0][
0] #this is the value of the first axis
indexForLine3 = self.p_planes[0][
1] #this is the value of the second axis
line2[indexForLine2] = '10.0'
line3[indexForLine3] = '10.0'
self.option1 = []
self.option1.append(' '.join(line1))
self.option1.append(' '.join(line2))
self.option1.append('10')
self.option1.append(' '.join(line3))
self.option1.append('10')
self.option1.append('10')
#reset everything
line2 = ['0.0', '0.0', '0.0']
line3 = ['0.0', '0.0', '0.0']
indexForLine2 = self.p_planes[1][
0] #this is the value of the first axis
indexForLine3 = self.p_planes[1][
1] #this is the value of the second axis
line2[indexForLine2] = '10.0'
line3[indexForLine3] = '10.0'
self.option2 = []
self.option2.append(' '.join(line1))
self.option2.append(' '.join(line2))
self.option2.append('10')
self.option2.append(' '.join(line3))
self.option2.append('10')
self.option2.append('10')
#prepare the assembly of each of the inputs
self.option1_two_d_int = Property(template.two_d_int.name)
self.option2_two_d_int = Property(template.two_d_int.name)
self.option1_two_d_int.add_values(self.template, self.option1)
self.option2_two_d_int.add_values(self.template, self.option2)
def write_integrate_dia(self):
#if we have lvcorr
backup_para = self.visual.properties.pop(
self.template.j.name, None) #remove the para information
#change the name of the jdia property to j
if self.hamiltonian.properties.get(self.template.lvcorr.name):
backup_dia = self.visual.properties.pop(self.template.jdia.name,
None)
if backup_dia:
newDia = Property(self.template.j.name)
newDia.add_values(self.template, backup_dia.values)
self.visual.properties.update({newDia.name: newDia})
printable1 = self.printable
printable1 += self.visual.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 = self.printable
printable2 += self.visual.__str__()
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
self.visual.properties.update({self.template.j.name: backup_para
}) #puts the para back where it belongs
if self.hamiltonian.properties.get(self.template.lvcorr.name):
self.visual.properties.update({backup_dia.name: backup_dia})
return (printable1, printable2)
def write_integrate_para(self):
## self.visual = self.scf.contains(self.template.visual.name)
#remove temporary the dia property
backup_dia = self.visual.properties.pop(self.template.jdia.name, None)
#print the module
printable1 = self.printable # se essa merda nao copiar a merda da string essa merda de linguagem que va a merda
printable1 += self.visual.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 = self.printable
printable2 += self.visual.__str__()
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
#restore the backup of the dia information
self.visual.properties.update({self.template.jdia.name: backup_dia})
return (printable1, printable2)
def write_integrate_total(self):
if self.hamiltonian.properties.get(self.template.lvcorr.name):
backup_jdia = self.visual.properties.pop(self.template.jdia.name,
None)
if not backup_jdia: return ('', '')
backup_jdia.name = self.template.j.name
printable1 = self.printable
printable1 += self.visual.name + '\n'
printable1 += backup_jdia.__str__()
printable2 = self.printable
printable2 += self.visual.name + '\n'
printable2 += backup_jdia.__str__()
for prop in self.visual.properties.itervalues():
printable1 += prop.__str__()
printable2 += prop.__str__()
for sub in self.visual.submodules.itervalues():
printable1 += sub.__str__()
printable2 += sub.__str__()
printable1 += self.option1_two_d_int.__str__()
printable1 += '*END OF\n'
printable2 += self.option2_two_d_int.__str__()
printable2 += '*END OF\n'
backup_jdia.name = self.template.jdia.name
self.visual.properties.update({backup_jdia.name: backup_jdia})
return (printable1, printable2)
else:
return (
'', ''
) #for now, we wait for the inclusion of on script to generate the correct jtotal for levy-leblond
