+clean code and combine piasek and etoh versions
+make easy install on any system with pbs
add javascript instead of separate forms
check input pdb for:
unknown residues,
max number of dissulfides (30),
etc,
and display error
-check input for other errors (sequence. ?)
+check input for other errors (sequence ?)
add web viewer NGL WebGL
dynamic dissulfides input - all and selected cys
-homology restraints
-MREMD - add cluster parameters, change after run and rerun analysis
+homology restraints input
+other restrains input
+MREMD - add cluster parameters, change after run and rerun only cluster analysis
- button to make movie from selected trajectory after run
examples+gallery
-documentation
\ No newline at end of file
+documentation
x,y,s,r= np.loadtxt('remd_all.stat',usecols=(7,3,0,9),unpack=True)
x0,s0,r0= np.loadtxt('remd_all0.stat',usecols=(7,0,9),unpack=True)
-hall,binall=np.histogram(y,bins=40,density=False)
+hall,binall=np.histogram(y,bins='auto',density=False)
plt.xlim(min(binall), max(binall[hall>4]))
-plt.ylim(0,max(hall)/4)
+#plt.ylim(0,max(hall)/4)
plt.ylabel('number of samples')
plt.xlabel('potential energy [kcal/mol]')
colors = cm.rainbow(np.linspace(0, 1, len(Tremd)))
for T,c in zip(Tremd,colors):
yt=y[x==T]
- h,bin=np.histogram(yt,bins=40,density=False)
+ h,bin=np.histogram(yt,bins='auto',density=False)
center = (bin[:-1] + bin[1:]) / 2
plt.plot(center,h,'-',color=c)
# plt.bar(bin[:-1], h, width = bin[2]-bin[1],color=c)