itype2loc(-i)=-itype2loc(i)
enddo
#else
+ allocate(iloctyp(-nloctyp:nloctyp))
+ allocate(itype2loc(-ntyp1:ntyp1))
iloctyp(0)=10
iloctyp(1)=9
iloctyp(2)=20
allocate(ccold(2,2,-nloctyp-1:nloctyp+1))
allocate(ddold(2,2,-nloctyp-1:nloctyp+1))
allocate(eeold(2,2,-nloctyp-1:nloctyp+1))
-
+ allocate(b(13,-nloctyp-1:nloctyp+1))
if (lprint) &
write (iout,*) "Coefficients of the expansion of Eloc(l1,l2)"
do i=0,nloctyp-1
b(4,-i)=-b(4,i)
b(5,-i)=-b(5,i)
endif
-c B1(1,i) = b(3)
-c B1(2,i) = b(5)
-c B1(1,-i) = b(3)
-c B1(2,-i) = -b(5)
-c b1(1,i)=0.0d0
-c b1(2,i)=0.0d0
-c B1tilde(1,i) = b(3)
-c B1tilde(2,i) =-b(5)
-c B1tilde(1,-i) =-b(3)
-c B1tilde(2,-i) =b(5)
-c b1tilde(1,i)=0.0d0
-c b1tilde(2,i)=0.0d0
-c B2(1,i) = b(2)
-c B2(2,i) = b(4)
-c B2(1,-i) =b(2)
-c B2(2,-i) =-b(4)
-cc B1tilde(1,i) = b(3,i)
-cc B1tilde(2,i) =-b(5,i)
-C B1tilde(1,-i) =-b(3,i)
-C B1tilde(2,-i) =b(5,i)
-cc b1tilde(1,i)=0.0d0
-cc b1tilde(2,i)=0.0d0
-cc B2(1,i) = b(2,i)
-cc B2(2,i) = b(4,i)
-C B2(1,-i) =b(2,i)
-C B2(2,-i) =-b(4,i)
-
-c b2(1,i)=0.0d0
-c b2(2,i)=0.0d0
+!c B1(1,i) = b(3)
+!c B1(2,i) = b(5)
+!c B1(1,-i) = b(3)
+!c B1(2,-i) = -b(5)
+!c b1(1,i)=0.0d0
+!c b1(2,i)=0.0d0
+!c B1tilde(1,i) = b(3)
+!c! B1tilde(2,i) =-b(5)
+!c! B1tilde(1,-i) =-b(3)
+!c! B1tilde(2,-i) =b(5)
+!c! b1tilde(1,i)=0.0d0
+!c b1tilde(2,i)=0.0d0
+!c B2(1,i) = b(2)
+!c B2(2,i) = b(4)
+!c B2(1,-i) =b(2)
+!c B2(2,-i) =-b(4)
+!cc B1tilde(1,i) = b(3,i)
+!cc B1tilde(2,i) =-b(5,i)
+!c B1tilde(1,-i) =-b(3,i)
+!c B1tilde(2,-i) =b(5,i)
+!cc b1tilde(1,i)=0.0d0
+!cc b1tilde(2,i)=0.0d0
+!cc B2(1,i) = b(2,i)
+!cc B2(2,i) = b(4,i)
+!c B2(1,-i) =b(2,i)
+!c B2(2,-i) =-b(4,i)
+
+!c b2(1,i)=0.0d0
+!c b2(2,i)=0.0d0
CCold(1,1,i)= b(7,i)
CCold(2,2,i)=-b(7,i)
CCold(2,1,i)= b(9,i)
CCold(2,2,-i)=-b(7,i)
CCold(2,1,-i)=-b(9,i)
CCold(1,2,-i)=-b(9,i)
-c CC(1,1,i)=0.0d0
-c CC(2,2,i)=0.0d0
-c CC(2,1,i)=0.0d0
-c CC(1,2,i)=0.0d0
-c Ctilde(1,1,i)= CCold(1,1,i)
-c Ctilde(1,2,i)= CCold(1,2,i)
-c Ctilde(2,1,i)=-CCold(2,1,i)
-c Ctilde(2,2,i)=-CCold(2,2,i)
-c CC(1,1,i)=0.0d0
-c CC(2,2,i)=0.0d0
-c CC(2,1,i)=0.0d0
-c CC(1,2,i)=0.0d0
-c Ctilde(1,1,i)= CCold(1,1,i)
-c Ctilde(1,2,i)= CCold(1,2,i)
-c Ctilde(2,1,i)=-CCold(2,1,i)
-c Ctilde(2,2,i)=-CCold(2,2,i)
-
-c Ctilde(1,1,i)=0.0d0
-c Ctilde(1,2,i)=0.0d0
-c Ctilde(2,1,i)=0.0d0
-c Ctilde(2,2,i)=0.0d0
+!c CC(1,1,i)=0.0d0
+!c CC(2,2,i)=0.0d0
+!c CC(2,1,i)=0.0d0
+!c CC(1,2,i)=0.0d0
+!c Ctilde(1,1,i)= CCold(1,1,i)
+!c Ctilde(1,2,i)= CCold(1,2,i)
+!c Ctilde(2,1,i)=-CCold(2,1,i)
+!c Ctilde(2,2,i)=-CCold(2,2,i)
+!c CC(1,1,i)=0.0d0
+!c CC(2,2,i)=0.0d0
+!c CC(2,1,i)=0.0d0
+!c CC(1,2,i)=0.0d0
+!c Ctilde(1,1,i)= CCold(1,1,i)
+!c Ctilde(1,2,i)= CCold(1,2,i)
+!c Ctilde(2,1,i)=-CCold(2,1,i)
+!c Ctilde(2,2,i)=-CCold(2,2,i)
+
+!c Ctilde(1,1,i)=0.0d0
+!c Ctilde(1,2,i)=0.0d0
+!c Ctilde(2,1,i)=0.0d0
+!c Ctilde(2,2,i)=0.0d0
DDold(1,1,i)= b(6,i)
DDold(2,2,i)=-b(6,i)
DDold(2,1,i)= b(8,i)
DDold(2,2,-i)=-b(6,i)
DDold(2,1,-i)=-b(8,i)
DDold(1,2,-i)=-b(8,i)
-c DD(1,1,i)=0.0d0
-c DD(2,2,i)=0.0d0
-c DD(2,1,i)=0.0d0
-c DD(1,2,i)=0.0d0
-c Dtilde(1,1,i)= DD(1,1,i)
-c Dtilde(1,2,i)= DD(1,2,i)
-c Dtilde(2,1,i)=-DD(2,1,i)
-c Dtilde(2,2,i)=-DD(2,2,i)
-
-c Dtilde(1,1,i)=0.0d0
-c Dtilde(1,2,i)=0.0d0
-c Dtilde(2,1,i)=0.0d0
-c Dtilde(2,2,i)=0.0d0
+!c DD(1,1,i)=0.0d0
+!c DD(2,2,i)=0.0d0
+!c DD(2,1,i)=0.0d0
+!c DD(1,2,i)=0.0d0
+!c Dtilde(1,1,i)= DD(1,1,i)
+!c Dtilde(1,2,i)= DD(1,2,i)
+!c Dtilde(2,1,i)=-DD(2,1,i)
+!c Dtilde(2,2,i)=-DD(2,2,i)
+
+!c Dtilde(1,1,i)=0.0d0
+!c Dtilde(1,2,i)=0.0d0
+!c Dtilde(2,1,i)=0.0d0
+!c Dtilde(2,2,i)=0.0d0
EEold(1,1,i)= b(10,i)+b(11,i)
EEold(2,2,i)=-b(10,i)+b(11,i)
EEold(2,1,i)= b(12,i)-b(13,i)
EEold(1,2,-i)=-b(12,i)-b(13,i)
write(iout,*) "TU DOCHODZE"
print *,"JESTEM"
-c ee(1,1,i)=1.0d0
-c ee(2,2,i)=1.0d0
-c ee(2,1,i)=0.0d0
-c ee(1,2,i)=0.0d0
-c ee(2,1,i)=ee(1,2,i)
+!c ee(1,1,i)=1.0d0
+!c ee(2,2,i)=1.0d0
+!c ee(2,1,i)=0.0d0
+!c ee(1,2,i)=0.0d0
+!c ee(2,1,i)=ee(1,2,i)
enddo
if (lprint) then
write (iout,*)
allocate(wstate(4,ntyp,ntyp))
allocate(dhead(2,2,ntyp,ntyp))
allocate(nstate(ntyp,ntyp))
+ allocate(debaykap(ntyp,ntyp))
+
if (.not.allocated(sigma)) allocate(sigma(0:ntyp1,0:ntyp1))
if (.not.allocated(chi)) allocate(chi(ntyp1,ntyp1)) !(ntyp,ntyp)
+
do i=1,ntyp
do j=1,i
! write (*,*) "Im in ALAB", i, " ", j
epshead(i,j),sig0head(i,j), &
rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), &
alphapol(i,j),alphapol(j,i), &
- (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j)
+ (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j)
! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i)
END DO
END DO
wquad(i,j) = wquad(j,i)
epsintab(i,j) = epsintab(j,i)
+ debaykap(i,j)=debaykap(j,i)
! if (epsintab(i,j).ne.1.0) print *,"WHAT?",i,j,epsintab(i,j)
END DO
END DO
if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp
! Fish out the ATOM cards.
! write(iout,*) 'card',card(1:20)
+! print *,"ATU ",card(1:6), CARD(3:6)
+! print *,card
if (index(card(1:4),'ATOM').gt.0) then
read (card(12:16),*) atom
! write (iout,*) "! ",atom," !",ires
enddo
else
call sccenter(ires_old,iii,sccor)
- endif
+ endif !unres_pdb
iii=0
- endif
+ endif !ind_pdb
! Start new residue.
if (res.eq.'Cl-' .or. res.eq.'Na+') then
ires=ires_old
ishift=ishift-1
itype(1,1)=ntyp1
nres_molec(molecule)=nres_molec(molecule)+1
- endif
+ endif ! Gly
ires=ires-ishift+ishift1
ires_old=ires
! write (iout,*) "ishift",ishift," ires",ires,&
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
ires=ires-ishift+ishift1
ires_old=ires
- endif
+ endif ! Na Cl
! print *,'atom',ires,atom
if (res.eq.'ACE' .or. res.eq.'NHE') then
itype(ires,1)=10
! print *,"ires=",ires,istype(ires)
! endif
- endif
- endif
+ endif ! atom.eq.CA
+ endif !ACE
else
ires=ires-ishift+ishift1
- endif
+ endif !ires_old
! write (iout,*) "ires_old",ires_old," ires",ires
if (card(27:27).eq."A" .or. card(27:27).eq."B") then
! ishift1=ishift1+1
read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3)
endif
endif
+! print *,"IONS",ions,card(1:6)
else if ((ions).and.(card(1:6).eq.'HETATM')) then
if (firstion.eq.0) then
firstion=1
enddo
else
call sccenter(ires,iii,sccor)
- endif
- endif
+ endif ! unres_pdb
+ endif !firstion
read (card(12:16),*) atom
- print *,"HETATOM", atom
+! print *,"HETATOM", atom
read (card(18:20),'(a3)') res
if ((atom(1:2).eq.'NA').or.(atom(1:2).eq.'CL').or.&
(atom(1:2).eq.'CA').or.(atom(1:2).eq.'MG') &
res=res(2:3)//' '
itype(ires,molecule)=rescode(ires,res,0,molecule)
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
- endif
+ endif! NA
endif !atom
enddo
10 write (iout,'(a,i5)') ' Number of residues found: ',ires
! e2(3)=0.0d0
! endif
do j=1,3
- c(j,i)=c(j,i+1)-1.9d0*e2(j)
+! c(j,i)=c(j,i+1)-1.9d0*e2(j)
+ c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0)
enddo
! else !unres_pdb
do j=1,3
e2(3)=0.0d0
endif
do j=1,3
- c(j,1)=c(j,2)-1.9d0*e2(j)
+! c(j,1)=c(j,2)-1.9d0*e2(j)
+ c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/sqrt(2.0d0)
enddo
else
do j=1,3
projects / unres4.git / blobdiff