def testSplineCoeff():
import parse_potential as pp
prefix = '/home/cask0/home/tsanyal/c25ld/data/cg_ff/methane/methane_wca_SPLD'
logfile, histfile, sumfile = pp.parseFileNames(prefix)
paramstring = pp.parseParamString(sumfile)
h = pp.parseHist(histfile)['LD']
rho_t = h[0]; rho_m = h[1]
d = alg.makeSysData(isPolymer = False, hasLJ = True)
Sys = alg.makeSys(LDCut = 6.5, SysData = d, Prefix = 'testsys', paramstring = paramstring, fftype = 'wca')
(nknot, spdist, spc0, spc1, spc2, spc3) = alg.getLDSpline(Sys = Sys)
rho = rho_t
dfdrho = np.zeros(len(rho))
frho = np.zeros(len(rho))
for n in range(len(rho)):
x = (rho[n] - min(rho)) * spdist[1]
i = max(min(int(x), nknot-2), 0)
t = max(min(x - float(i), 1.0), 0.0)
frho[n] = spc0[i] + t * (spc1[i] + t*(spc2[i]+t*spc3[i]))
dfdrho[n] = spdist[1] * (spc1[i] + t * (2.*spc2[i]+t*3.*spc3[i]))
fig = plt.figure
ax1 = plt.subplot(211) ; ax2 = plt.subplot(212)
ax1.plot(rho, frho, linewidth = 3, label = r'$f(\rho)$'); ax1.legend()
ax2.plot(rho, dfdrho, linewidth = 3, label = r'$\frac{df}{d\rho}$'); ax2.legend()
print '\n\nLDCut = %g\n' % LDCut
#calculate coefficients
(coeff, dcoeff) = alg.calcCoeff(LDCut = LDCut, Delta = 1.2)
#get AA and CG trj
Trj_CG = pickleTraj(base_fmt['cg_trj'] % (fftype, i))
#get Spline Coeffs for CG forcefield
ffield_CG = base_fmt['cg_ff'] % (fftype, i)
paramstring = parse_potential.parseParamString(ffield_CG)
Sys = alg.makeSys(LDCut = LDCuts[i], Delta = Delta, BoxL = BoxL, fftype = fftype, Prefix = 'ldsplinecoeff',
paramstring = paramstring, sample_trajtype = 'CG', eval_trajtype = 'CG', SysData = SysData)
(nknot, spdist, spc0, spc1, spc2, spc3) = alg.getLDSpline(Sys = Sys)
for key in TrjIter.keys():
if TrjIter[key][1] == -1:
if key == 'AA': TrjIter[key][1] = len(Trj_AA)
if key == 'CG': TrjIter[key][1] = len(Trj_CG)
FrameRange_AA = range(TrjIter['AA'][0], TrjIter['AA'][1], TrjIter['AA'][2])
FrameRange_CG = range(TrjIter['CG'][0], TrjIter['CG'][1], TrjIter['CG'][2])
NFrames_AA = len(FrameRange_AA); NFrames_CG = len(FrameRange_CG)
#frame stepping
####all-atom
print '---> Calculating AA deriviative...\n'
EneAA_deriv = 0
pb = sim.utility.ProgressBar(Text = 'Processing AA frames', Steps = NFrames_AA)