def combine(emapX, emapY):
# (1) Find Min/Max cartesian values of emap1 and emap2
xmin1, ymin1, zmin1 = emapX.cartArray.min(axis=0)
xmin2, ymin2, zmin2 = emapY.cartArray.min(axis=0)
xmax1, ymax1, zmax1 = emapX.cartArray.max(axis=0)
xmax2, ymax2, zmax2 = emapY.cartArray.max(axis=0)
xmin = xmin1 if xmin1 < xmin2 else xmin2
ymin = ymin1 if ymin1 < ymin2 else ymin2
zmin = zmin1 if zmin1 < zmin2 else zmin2
xmax = xmax1 if xmax1 > xmax2 else xmax2
ymax = ymax1 if ymax1 > ymax2 else ymax2
zmax = zmax1 if zmax1 > zmax2 else zmax2
#
lessX = xmin2 - xmin
moreX = xmax2 - xmax
lessY = ymin2 - ymin
moreY = ymax2 - ymax
lessZ = zmin2 - zmin
moreZ = zmax2 - zmax
#
tmp = emapY.pad_mapByCart(lessX, moreX, lessY, moreY, lessZ, moreZ)
tmp.chargeArray = ext.interpolate(emapX.cartArray, emapX.chargeArray,
tmp.chargeArray3d, tmp.xres, tmp.yres,
tmp.zres).flatten('F')
return tmp
def combine_maps(emap1, emap2):
"""
Loop over all the grid points of emap1, and interpolate them into grid points of emap2.
"""
# (1) Find Min/Max cartesian values of emap1 and emap2
xm1, ym1, zm1 = emap1.cartArray.min(axis=0)
xm2, ym2, zm2 = emap2.cartArray.min(axis=0)
#
xmin = xm1 if xm1 < xm2 else xm2
ymin = ym1 if ym1 < ym2 else ym2
zmin = zm1 if zm1 < zm2 else zm2
#
xm1, ym1, zm1 = emap1.cartArray.max(axis=0)
xm2, ym2, zm2 = emap2.cartArray.max(axis=0)
#
xmax = xm1 if xm1 > xm2 else xm2
ymax = ym1 if ym1 > ym2 else ym2
zmax = zm1 if zm1 > zm2 else zm2
# (2) create valid metadata
newmap = emap2._new()
newmap.nxstart = np.int(np.floor(xmin/emap2.xres)) - 1
newmap.nystart = np.int(np.floor(ymin/emap2.yres)) - 1
newmap.nzstart = np.int(np.floor(zmin/emap2.zres)) - 1
newmap.lx = np.int(np.ceil(xmax/emap2.xres)) - newmap.nxstart + 1
newmap.ly = np.int(np.ceil(ymax/emap2.yres)) - newmap.nystart + 1
newmap.lz = np.int(np.ceil(zmax/emap2.zres)) - newmap.nzstart + 1
newmap.nc = newmap.lx
newmap.nr = newmap.ly
newmap.ns = newmap.lz
newmap.ncstart = newmap.nxstart
newmap.nrstart = newmap.nystart
newmap.nsstart = newmap.nzstart
# (3) Create a new blank 3d array using the min/max cartesian values
# (4) copy data from emap2
lessX = emap2.nxstart - newmap.nxstart
moreX = newmap.lx + newmap.nxstart - (emap2.lx + emap2.nxstart)
lessY = emap2.nystart - newmap.nystart
moreY = newmap.ly + newmap.nystart - (emap2.ly + emap2.nystart)
lessZ = emap2.nzstart - newmap.nzstart
moreZ = newmap.lz + newmap.nzstart - (emap2.lz + emap2.nzstart)
chargeArray = ext.padZero(emap2.chargeArray3d,
lessX, moreX, lessY, moreY, lessZ, moreZ)
newmap.cartArray = ext.build_cart(newmap.lx, newmap.ly, newmap.lz,
newmap.nxstart, newmap.nystart, newmap.nzstart,
newmap.xres, newmap.yres, newmap.zres)
# (5) interpolate data from emap1
newmap.chargeArray = ext.interpolate(emap1.cartArray, emap1.chargeArray, chargeArray,
newmap.xres, newmap.yres, newmap.zres).flatten('F')
return newmap
#for i, charge in enumerate(emap2.chargeArray):
# newCharge2[i % newChargeLen2] += charge
#newCharge2 = np.reshape(newCharge2, (emap2.shape[0], emap2.shape[1]), 'F')
emapX = io.CCP4File.read('/home/fpickard/chien/map1.ccp4')
emapY = copy.deepcopy(emapX)
emapY.translations.append(np.array((-40., -40., -40.)))
# (1) Find Min/Max cartesian values of emap1 and emap2
xmin1, ymin1, zmin1 = emapX.cartArray.min(axis=0)
xmin2, ymin2, zmin2 = emapY.cartArray.min(axis=0)
xmax1, ymax1, zmax1 = emapX.cartArray.max(axis=0)
xmax2, ymax2, zmax2 = emapY.cartArray.max(axis=0)
xmin = xmin1 if xmin1 < xmin2 else xmin2
ymin = ymin1 if ymin1 < ymin2 else ymin2
zmin = zmin1 if zmin1 < zmin2 else zmin2
xmax = xmax1 if xmax1 > xmax2 else xmax2
ymax = ymax1 if ymax1 > ymax2 else ymax2
zmax = zmax1 if zmax1 > zmax2 else zmax2
#
lessX = xmin2 - xmin
moreX = xmax - xmax2
lessY = ymin2 - ymin
moreY = ymax - ymax2
lessZ = zmin2 - zmin
moreZ = zmax - zmax2
#
tmp = emapY.pad_mapByCart(lessX, moreX, lessY, moreY, lessZ, moreZ)
tmp.chargeArray = ext.interpolate(emapX.cartArray, emapX.chargeArray,
tmp.chargeArray3d, tmp.xres, tmp.yres,
tmp.zres).flatten('F')
