C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+
+C BARTEK for dfa test!
+ if (wdfa_dist.gt.0) call edfad(edfadis)
+c print*, 'edfad is finished!', edfadis
+ if (wdfa_tor.gt.0) call edfat(edfator)
+c print*, 'edfat is finished!', edfator
+ if (wdfa_nei.gt.0) call edfan(edfanei)
+c print*, 'edfan is finished!', edfanei
+ if (wdfa_beta.gt.0) call edfab(edfabet)
+c print*, 'edfab is finished!', edfabet
+C stop
+C BARTEK
+
c print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
#ifdef MPI
energia(21)=esccor
energia(22)=evdw_p
energia(23)=evdw_m
+ energia(24)=edfadis
+ energia(25)=edfator
+ energia(26)=edfanei
+ energia(27)=edfabet
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
c print *," Processor",myrank," left SUM_ENERGY"
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+ edfadis=energia(24)
+ edfator=energia(25)
+ edfanei=energia(26)
+ edfabet=energia(27)
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+
#endif
energia(0)=etot
c detecting NaNQ
& wcorr5*gradcorr5_long(j,i)+
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
- & wstrain*ghpbc(j,i)
+ & wstrain*ghpbc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+
enddo
enddo
#else
& wcorr5*gradcorr5_long(j,i)+
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
- & wstrain*ghpbc(j,i)
+ & wstrain*ghpbc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+
enddo
enddo
#endif
& wcorr5*gradcorr5_long(j,i)+
& wcorr6*gradcorr6_long(j,i)+
& wturn6*gcorr6_turn_long(j,i)+
- & wstrain*ghpbc(j,i)
+ & wstrain*ghpbc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+
+
enddo
enddo
#endif
& +wturn3*gel_loc_turn3(i)
& +wturn6*gel_loc_turn6(i)
& +wel_loc*gel_loc_loc(i)
+ & +wsccor*gsccor_loc(i)
enddo
#ifdef DEBUG
write (iout,*) "gloc after adding corr"
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+C Bartek
+ edfadis = energia(24)
+ edfator = energia(25)
+ edfanei = energia(26)
+ edfabet = energia(27)
+
#ifdef SPLITELE
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
& estr,wbond,ebe,wang,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
& edihcnstr,ebr*nss,
- & Uconst,etot
+ & Uconst,edfadis,edfator,edfanei,edfabet,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST= ',1pE16.6,' (Constraint energy)'/
+ & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
+ & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
+ & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
+ & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
& 'ETOT= ',1pE16.6,' (total)')
#else
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
- & ebr*nss,Uconst,etot
+ & ebr*nss,
+ & Uconst,edfadis,edfator,edfanei,edfabet,etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST=',1pE16.6,' (Constraint energy)'/
+ & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/
+ & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/
+ & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/
+ & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/
& 'ETOT= ',1pE16.6,' (total)')
#endif
return