X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2Fenergy_p_new_barrier.F;h=97c4144457c970b784fccc10af8d887f5fe7f501;hb=e42148d4fe234aadcfd5608d5cfe98a3b1930405;hp=42005e116fd798257402fec1a165c5b11f1c05da;hpb=c6c33e0851d342885c1a5bb0d5bcde5c1aea8d56;p=unres.git diff --git a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F index 42005e1..97c4144 100644 --- a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F +++ b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F @@ -2271,27 +2271,27 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then iti1=ntortyp+1 endif c write(iout,*),i - b1(1,i-2)=bnew1(1,1,iti)*sin(theta(i-1)/2.0) - & +bnew1(2,1,iti)*sin(theta(i-1)) - & +bnew1(3,1,iti)*cos(theta(i-1)/2.0) - gtb1(1,i-2)=bnew1(1,1,iti)*cos(theta(i-1)/2.0)/2.0 - & +bnew1(2,1,iti)*cos(theta(i-1)) - & -bnew1(3,1,iti)*sin(theta(i-1)/2.0)/2.0 -c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i)) + b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0d0) + & +bnew1(2,1,iti)*dsin(theta(i-1)) + & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0d0) + gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 + & +bnew1(2,1,iti)*dcos(theta(i-1)) + & -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 +c & +bnew1(3,1,iti)*dsin(alpha(i))*cos(beta(i)) c &*(cos(theta(i)/2.0) - b2(1,i-2)=bnew2(1,1,iti)*sin(theta(i-1)/2.0) - & +bnew2(2,1,iti)*sin(theta(i-1)) - & +bnew2(3,1,iti)*cos(theta(i-1)/2.0) -c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i)) + b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0d0) + & +bnew2(2,1,iti)*dsin(theta(i-1)) + & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0d0) +c & +bnew2(3,1,iti)*dsin(alpha(i))*dcos(beta(i)) c &*(cos(theta(i)/2.0) - gtb2(1,i-2)=bnew2(1,1,iti)*cos(theta(i-1)/2.0)/2.0 - & +bnew2(2,1,iti)*cos(theta(i-1)) - & -bnew2(3,1,iti)*sin(theta(i-1)/2.0)/2.0 + gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 + & +bnew2(2,1,iti)*dcos(theta(i-1)) + & -bnew2(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 c if (ggb1(1,i).eq.0.0d0) then c write(iout,*) 'i=',i,ggb1(1,i), -c &bnew1(1,1,iti)*cos(theta(i)/2.0)/2.0, -c &bnew1(2,1,iti)*cos(theta(i)), -c &bnew1(3,1,iti)*sin(theta(i)/2.0)/2.0 +c &bnew1(1,1,iti)*dcos(theta(i)/2.0d0)/2.0d0, +c &bnew1(2,1,iti)*dcos(theta(i)), +c &bnew1(3,1,iti)*dsin(theta(i)/2.0d0)/2.0d0 c endif b1(2,i-2)=bnew1(1,2,iti) gtb1(2,i-2)=0.0 @@ -2308,8 +2308,8 @@ c endif c EE(2,2,iti)=0.0d0 c EE(1,2,iti)=0.5d0*eenew(1,iti) c EE(2,1,iti)=0.5d0*eenew(1,iti) -c b1(2,iti)=bnew1(1,2,iti)*sin(alpha(i))*sin(beta(i)) -c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i)) +c b1(2,iti)=bnew1(1,2,iti)*dsin(alpha(i))*dsin(beta(i)) +c b2(2,iti)=bnew2(1,2,iti)*dsin(alpha(i))*dsin(beta(i)) b1tilde(1,i-2)=b1(1,i-2) b1tilde(2,i-2)=-b1(2,i-2) b2tilde(1,i-2)=b2(1,i-2) @@ -2323,6 +2323,17 @@ c write (iout,*) 'theta=', theta(i-1) do i=3,nres+1 #endif #endif + if (i.gt. nnt+2 .and. i.lt.nct+2) then + iti = itortyp(itype(i-2)) + else + iti=ntortyp+1 + endif +c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then + if (i.gt. nnt+1 .and. i.lt.nct+1) then + iti1 = itortyp(itype(i-1)) + else + iti1=ntortyp+1 + endif if (i .lt. nres+1) then sin1=dsin(phi(i)) cos1=dcos(phi(i)) @@ -2459,11 +2470,12 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1) enddo #ifdef MUOUT - write (iout,'(2hmu,i3,3f8.1,7f10.5)') i-2,rad2deg*theta(i-1), + write (iout,'(2hmu,i3,3f8.1,12f10.5)') i-2,rad2deg*theta(i-1), & rad2deg*theta(i),rad2deg*phi(i),mu(1,i-2),mu(2,i-2), & -b2(1,i-2),b2(2,i-2),b1(1,i-2),b1(2,i-2), & dsqrt(b2(1,i-1)**2+b2(2,i-1)**2) - & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2) + & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2), + & ((ee(l,k,i-2),l=1,2),k=1,2),eenew(1,itortyp(iti)) #endif cd write (iout,*) 'mu ',mu(:,i-2) cd write (iout,*) 'mu1',mu1(:,i-2)