def get_iod_for_126(rmin, sp=0):
ion1.rmin, ion1.ep = get_ep(rmin)
gene_topcrd(ion0, ion1, watermodel)
iod, cn = get_IOD()
print("This result of this cycle:")
print(" Rmin/2=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %
(ion1.rmin, ion1.ep))
print(" IOD=%5.2f (Angstrom), CN=%3.1f" % (iod, cn))
if sp == 1:
quit()
IODerr = abs(iod - IOD_VAL)
if IODerr <= iodtol:
print("######################Find the parameters!####################")
dG = get_HFE()
print(" Rmin/2=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %
(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %
(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %
(HFE_VAL, IOD_VAL))
quit()
return IODerr
def get_hfe_iod_for_1264(params, sp=0):
rmin, c4v = params[0], params[1]
ion1.rmin, ion1.ep = get_ep(rmin)
gene_topcrd(ion0, ion1, watermodel, 1, c4v)
dG = get_HFE()
iod, cn = get_IOD()
print("This result of this cycle:")
print(" rmin=%5.3f (Angstrom), ep=%10.8f (Kcal/mol), c4=%5.0f (Kcal/mol*A^4)" %(ion1.rmin, ion1.ep, c4v))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %(HFE_VAL, IOD_VAL))
if sp == 1:
quit()
HFEerr = abs(dG - HFE_VAL)
IODerr = abs(iod - IOD_VAL)
TOTerr = HFEerr + IODerr * 100.0
if HFEerr <= hfetol and IODerr <= iodtol:
print("Find the parameters!")
print(" rmin=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %(HFE_VAL, IOD_VAL))
quit()
return TOTerr
def get_sp_for_126(rmin):
ion1.rmin, ion1.ep = get_ep(rmin)
gene_topcrd(ion0, ion1, watermodel)
dG = get_HFE()
iod, cn = get_IOD()
print("This result of this cycle:")
print(" Rmin/2=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %(HFE_VAL, IOD_VAL))
def get_sp_for_126(rmin):
ion1.rmin, ion1.ep = get_ep(rmin)
gene_topcrd(ion0, ion1, watermodel)
dG = get_HFE()
iod, cn = get_IOD()
print("This result of this cycle:")
print(" Rmin/2=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %
(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %
(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %
(HFE_VAL, IOD_VAL))
def get_hfe_iod_for_1264(params, sp=0):
rmin, c4v = params[0], params[1]
ion1.rmin, ion1.ep = get_ep(rmin)
gene_topcrd(ion0, ion1, watermodel, 1, c4v)
dG = get_HFE()
iod, cn = get_IOD()
print("This result of this cycle:")
print(
" rmin=%5.3f (Angstrom), ep=%10.8f (Kcal/mol), c4=%5.0f (Kcal/mol*A^4)"
% (ion1.rmin, ion1.ep, c4v))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %
(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %
(HFE_VAL, IOD_VAL))
if sp == 1:
quit()
HFEerr = abs(dG - HFE_VAL)
IODerr = abs(iod - IOD_VAL)
TOTerr = HFEerr + IODerr * 100.0
if HFEerr <= hfetol and IODerr <= iodtol:
print("Find the parameters!")
print(" rmin=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %
(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %
(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %
(HFE_VAL, IOD_VAL))
quit()
return TOTerr
def get_hfe_for_126(rmin, sp=0):
ion1.rmin, ion1.ep = get_ep(rmin)
gene_topcrd(ion0, ion1, watermodel)
dG = get_HFE()
print("This result of this cycle:")
print(" Rmin/2=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol)" %dG)
if sp == 1:
quit()
HFEerr = abs(dG - HFE_VAL)
if HFEerr <= hfetol:
print("######################Find the parameters!####################")
iod, cn = get_IOD()
print(" Rmin/2=%5.3f (Angstrom), ep=%10.8f (Kcal/mol)" %(ion1.rmin, ion1.ep))
print(" HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom), CN=%3.1f" %(dG, iod, cn))
print(" Exp:HFE=%6.1f (Kcal/mol), IOD=%5.2f (Angstrom)" %(HFE_VAL, IOD_VAL))
quit()
return HFEerr