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Print torsion parameters when doing RMSD calculation and add torsion … #60

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Print torsion parameters when doing RMSD calculation and add torsion … #60

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16 changes: 14 additions & 2 deletions PoltypeModules/torsionfit.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1659,7 +1659,8 @@ def RMSDRel(c):
testkeysplit=testkey.split()
themiddle=[testkeysplit[1],testkeysplit[2]]
if middle==themiddle or middle==themiddle[::-1]:
thestring='Torsion '+str(testkey)+' RMSD(MM2,QM) '+str(minRMSD)+' '+'RelativeRMSD(MM2,QM) '+str(minRMSDRel)+' '+ostring+'\n'
#thestring='Torsion '+str(testkey)+' RMSD(MM2,QM) '+str(minRMSD)+' '+'RelativeRMSD(MM2,QM) '+str(minRMSDRel)+' '+ostring+'\n'
thestring=f'Torsion {str(testkey)} RMSD(MM2,QM) {str(minRMSD)} RelativeRMSD(MM2,QM) {str(minRMSDRel)} {ostring}\n Prm: v1={round(write_prm_dict[testkey][1],4)} v2={round(write_prm_dict[testkey][2],4)} v3={round(write_prm_dict[testkey][3],4)}'
poltype.WriteToLog(thestring)
classkeytofitresults[testkey]=thestring
if dim==1:
Expand Down Expand Up @@ -1688,7 +1689,18 @@ def RMSDRel(c):
y_smooth=f(x_new)
ax.plot(x_new,y_smooth,color='blue')

ax.text(0.05, 1.1, 'RMSD(MM2,QM)=%s , RMSDRel(MM2,QM)=%s'%(round(minRMSD,2),round(minRMSDRel,2)), transform=ax.transAxes, fontsize=12,verticalalignment='top')
#ax.text(0.05, 1.1, 'RMSD(MM2,QM)=%s , RMSDRel(MM2,QM)=%s'%(round(minRMSD,2),round(minRMSDRel,2)), transform=ax.transAxes, fontsize=12,verticalalignment='top')

STR_prm = f'RMSD(MM2,QM)={round(minRMSD,2)} , RMSDRel(MM2,QM)={round(minRMSDRel,2)}\n'
for testkey in write_prm_dict.keys():
testkeysplit=testkey.split()
themiddle=[testkeysplit[1],testkeysplit[2]]
if middle==themiddle or middle==themiddle[::-1]:
STR_prm += f'For TOR: {testkey} -> PRM: v1={round(write_prm_dict[testkey][1],4)} v2={round(write_prm_dict[testkey][2],4)} v3={round(write_prm_dict[testkey][3],4)}\n'


ax.text(0.05, 1.1, f'{STR_prm}', transform=ax.transAxes, fontsize=12,verticalalignment='top')


# mm + fit
line4, =ax.plot(mang_list,ff_list,'o',color='magenta',label='MM1+Fit')
Expand Down