def plotDihedralD1_1d():
dihedralName = 'Cb4N'
graphicsFormat = "png"
nTmessage("Starting plotDihedralD1_1d")
# interestingResTypeList = [ 'GLY' ]
interestingResTypeList = common20AAList
# interestingResTypeList = [ 'GLY', 'ALA' ]
# interestingResTypeList = [ 'CYS', 'PRO' ]
for resType in common20AAList:
for resTypePrev in common20AAList:
# nTmessage("Looking at %s %s" % ( resType, resTypePrev))
if resType not in interestingResTypeList:
continue
if resTypePrev not in interestingResTypeList:
continue
if resType != 'GLY':
continue
# if resTypePrev != 'ALA':
# continue
titleStr = 'd1 %s(i-1) %s(i)' % (resTypePrev, resType)
nTmessage("plotting: %s" % titleStr)
plotparams = plotParameters.getdefault(dihedralName,
'dihedralDefault')
ps = NTplotSet() # closes any previous plots
ps.hardcopySize = (600, 369)
plot = NTplot(title=titleStr,
xRange=(plotparams.min, plotparams.max),
yRange=(0, 50),
xTicks=range(int(plotparams.min),
int(plotparams.max + 1),
plotparams.ticksize),
xLabel=dihedralName,
yLabel='Occurrence (%)')
ps.addPlot(plot)
h = getDeepByKeys(hPlot.histd1ByResTypes, resType, resTypePrev)
if h == None:
continue
sumh = sum(h)
plot.title += ' tot: %d' % sumh
x = range(5, 360, 10)
y = 100.0 * h / sumh # mod inplace
points = zip(x, y)
lAttr = solidLine(color='black')
plot.lines(points, attributes=lAttr)
ssTypeList = hPlot.histd1BySs0.keys()
ssTypeList.sort() # in place sort to: space, H, S
colorList = ['green', 'blue', 'yellow']
for isI in (1, 0):
if isI:
# histd1BySs = hPlot.histd1BySs0
histd1BySsAndResTypes = hPlot.histd1BySs0AndResTypes
else:
# histd1BySs = hPlot.histd1BySs1
histd1BySsAndResTypes = hPlot.histd1BySs1AndResTypes
for i, ssType in enumerate(ssTypeList):
h = getDeepByKeys(histd1BySsAndResTypes, ssType, resType,
resTypePrev)
sumh = sum(h)
plot.title += ' %s: %d' % (ssType, sumh)
if h == None:
continue
# nTdebug('appending [%s]' % ssType)
y = 100.0 * h / sumh
points = zip(x, y)
lAttr = solidLine(color=colorList[i])
plot.lines(points, attributes=lAttr)
fn = "d1 %s %s_d1d2." % (resTypePrev, resType)
fn += graphicsFormat
ps.hardcopy(fn, graphicsFormat)
def plotDihedralD1_1d():
dihedralName = 'Cb4N'
graphicsFormat = "png"
nTmessage("Starting plotDihedralD1_1d")
# interestingResTypeList = [ 'GLY' ]
interestingResTypeList = common20AAList
# interestingResTypeList = [ 'GLY', 'ALA' ]
# interestingResTypeList = [ 'CYS', 'PRO' ]
for resType in common20AAList:
for resTypePrev in common20AAList:
# nTmessage("Looking at %s %s" % ( resType, resTypePrev))
if resType not in interestingResTypeList:
continue
if resTypePrev not in interestingResTypeList:
continue
if resType != 'GLY':
continue
# if resTypePrev != 'ALA':
# continue
titleStr = 'd1 %s(i-1) %s(i)' % (resTypePrev, resType)
nTmessage("plotting: %s" % titleStr)
plotparams = plotParameters.getdefault(dihedralName, 'dihedralDefault')
ps = NTplotSet() # closes any previous plots
ps.hardcopySize = (600, 369)
plot = NTplot(title=titleStr,
xRange=(plotparams.min, plotparams.max),
yRange=(0, 50),
xTicks=range(int(plotparams.min), int(plotparams.max + 1), plotparams.ticksize),
xLabel=dihedralName,
yLabel='Occurrence (%)')
ps.addPlot(plot)
h = getDeepByKeys(hPlot.histd1ByResTypes, resType, resTypePrev)
if h == None:
continue
sumh = sum(h)
plot.title += ' tot: %d' % sumh
x = range(5, 360, 10)
y = 100.0 * h / sumh # mod inplace
points = zip(x, y)
lAttr = solidLine(color='black')
plot.lines(points, attributes=lAttr)
ssTypeList = hPlot.histd1BySs0.keys()
ssTypeList.sort() # in place sort to: space, H, S
colorList = [ 'green', 'blue', 'yellow']
for isI in (1, 0):
if isI:
# histd1BySs = hPlot.histd1BySs0
histd1BySsAndResTypes = hPlot.histd1BySs0AndResTypes
else:
# histd1BySs = hPlot.histd1BySs1
histd1BySsAndResTypes = hPlot.histd1BySs1AndResTypes
for i, ssType in enumerate(ssTypeList):
h = getDeepByKeys(histd1BySsAndResTypes, ssType, resType, resTypePrev)
sumh = sum(h)
plot.title += ' %s: %d' % (ssType, sumh)
if h == None:
continue
# nTdebug('appending [%s]' % ssType)
y = 100.0 * h / sumh
points = zip(x, y)
lAttr = solidLine(color=colorList[i])
plot.lines(points, attributes=lAttr)
fn = "d1 %s %s_d1d2." % (resTypePrev, resType)
fn += graphicsFormat
ps.hardcopy(fn, graphicsFormat)
