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debugging 5Dia
[unres4.git]
/
source
/
unres
/
minim.f90
diff --git
a/source/unres/minim.f90
b/source/unres/minim.f90
index
d556363
..
a096a62
100644
(file)
--- a/
source/unres/minim.f90
+++ b/
source/unres/minim.f90
@@
-3305,7
+3305,7
@@
! "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
! do i=1,nres
! write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') &
! "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
! do i=1,nres
! write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') &
-! restyp(itype(i)),i,(c(j,i),j=1,3),&
+! restyp(itype(i,1)),i,(c(j,i),j=1,3),&
! (c(j,i+nres),j=1,3)
! enddo
!el----------------------------
! (c(j,i+nres),j=1,3)
! enddo
!el----------------------------
@@
-3413,7
+3413,7
@@
enddo
do i=2,nres-1
enddo
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
IF (mask_side(i).eq.1) THEN
ig=ig+1
galphai=0.0D0
IF (mask_side(i).eq.1) THEN
ig=ig+1
galphai=0.0D0
@@
-3427,7
+3427,7
@@
do i=2,nres-1
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
IF (mask_side(i).eq.1) THEN
ig=ig+1
gomegai=0.0D0
IF (mask_side(i).eq.1) THEN
ig=ig+1
gomegai=0.0D0
@@
-3463,7
+3463,7
@@
do ij=1,2
do i=2,nres-1
do ij=1,2
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
igall=igall+1
if (mask_side(i).eq.1) then
ig=ig+1
igall=igall+1
if (mask_side(i).eq.1) then
ig=ig+1
@@
-3556,7
+3556,7
@@
do ij=1,2
do i=2,nres-1
do ij=1,2
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
igall=igall+1
if (mask_side(i).eq.1) then
ig=ig+1
igall=igall+1
if (mask_side(i).eq.1) then
ig=ig+1
@@
-3664,9
+3664,9
@@
enddo
endif
enddo
enddo
endif
enddo
- call check_ecartint
+! call check_ecartint
call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)
call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)
- call check_ecartint
+! call check_ecartint
k=0
do i=1,nres-1
do j=1,3
k=0
do i=1,nres-1
do j=1,3
@@
-3702,7
+3702,7
@@
! "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
! do i=1,nres
! write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') &
! "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
! do i=1,nres
! write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') &
-! restyp(itype(i)),i,(c(j,i),j=1,3),&
+! restyp(itype(i,1)),i,(c(j,i),j=1,3),&
! (c(j,i+nres),j=1,3)
! enddo
!el----------------------------
! (c(j,i+nres),j=1,3)
! enddo
!el----------------------------
@@
-4365,7
+4365,7
@@
sc_dist_cutoff=5.0D0
! Don't do glycine or ends
sc_dist_cutoff=5.0D0
! Don't do glycine or ends
- i=itype(res_pick)
+ i=itype(res_pick,1)
if (i.eq.10 .or. i.eq.ntyp1) return
! Freeze everything (later will relax only selected side-chains)
if (i.eq.10 .or. i.eq.ntyp1) return
! Freeze everything (later will relax only selected side-chains)
@@
-4382,8
+4382,8
@@
!rc cur_e=orig_e
nres_moved=0
do i=2,nres-1
!rc cur_e=orig_e
nres_moved=0
do i=2,nres-1
-! Don't do glycine (itype(j)==10)
- if (itype(i).ne.10) then
+! Don't do glycine (itype(j,1)==10)
+ if (itype(i,1).ne.10) then
sc_dist=dist(nres+i,nres+res_pick)
else
sc_dist=sc_dist_cutoff
sc_dist=dist(nres+i,nres+res_pick)
else
sc_dist=sc_dist_cutoff
@@
-4411,7
+4411,7
@@
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
! Move the selected residue (don't worry if it fails)
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
! Move the selected residue (don't worry if it fails)
- call gen_side(iabs(itype(res_pick)),theta(res_pick+1),&
+ call gen_side(iabs(itype(res_pick,1)),theta(res_pick+1),&
alph(res_pick),omeg(res_pick),fail)
! Minimize the side-chains starting from the new arrangement
alph(res_pick),omeg(res_pick),fail)
! Minimize the side-chains starting from the new arrangement
@@
-4672,7
+4672,7
@@
! "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
! do i=1,nres
! write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') &
! "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
! do i=1,nres
! write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)') &
-! restyp(itype(i)),i,(c(j,i),j=1,3),&
+! restyp(itype(i,1)),i,(c(j,i),j=1,3),&
! (c(j,i+nres),j=1,3)
! enddo
! call etotal(energia)
! (c(j,i+nres),j=1,3)
! enddo
! call etotal(energia)
@@
-4821,7
+4821,7
@@
enddo
do i=2,nres-1
enddo
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
IF (mask_side(i).eq.1) THEN
ig=ig+1
galphai=0.0D0
IF (mask_side(i).eq.1) THEN
ig=ig+1
galphai=0.0D0
@@
-4835,7
+4835,7
@@
do i=2,nres-1
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
IF (mask_side(i).eq.1) THEN
ig=ig+1
gomegai=0.0D0
IF (mask_side(i).eq.1) THEN
ig=ig+1
gomegai=0.0D0
@@
-4871,7
+4871,7
@@
do ij=1,2
do i=2,nres-1
do ij=1,2
do i=2,nres-1
- if (itype(i).ne.10) then
+ if (itype(i,1).ne.10) then
igall=igall+1
if (mask_side(i).eq.1) then
ig=ig+1
igall=igall+1
if (mask_side(i).eq.1) then
ig=ig+1
@@
-4921,8
+4921,8
@@
ind=0
do i=iatsc_s,iatsc_e
ind=0
do i=iatsc_s,iatsc_e
- itypi=iabs(itype(i))
- itypi1=iabs(itype(i+1))
+ itypi=iabs(itype(i,1))
+ itypi1=iabs(itype(i+1,1))
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
@@
-4938,7
+4938,7
@@
do j=istart(i,iint),iend(i,iint)
IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
ind=ind+1
do j=istart(i,iint),iend(i,iint)
IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
ind=ind+1
- itypj=iabs(itype(j))
+ itypj=iabs(itype(j,1))
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
@@
-4986,16
+4986,17
@@
!---------------------------------------------------------------
rij_shift=1.0D0/rij_shift
fac=rij_shift**expon
!---------------------------------------------------------------
rij_shift=1.0D0/rij_shift
fac=rij_shift**expon
- e1=fac*fac*aa(itypi,itypj)
- e2=fac*bb(itypi,itypj)
+ e1=fac*fac*aa_aq(itypi,itypj)
+ e2=fac*bb_aq(itypi,itypj)
evdwij=eps1*eps2rt*eps3rt*(e1+e2)
eps2der=evdwij*eps3rt
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
evdw=evdw+evdwij
evdwij=eps1*eps2rt*eps3rt*(e1+e2)
eps2der=evdwij*eps3rt
eps3der=evdwij*eps2rt
evdwij=evdwij*eps2rt*eps3rt
evdw=evdw+evdwij
+! if (wliptran.gt.0.0) print *,"WARNING eps_aq used!"
if (lprn) then
if (lprn) then
- sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
- epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+ sigm=dabs(aa_aq(itypi,itypj)/bb_aq(itypi,itypj))**(1.0D0/6.0D0)
+ epsi=bb_aq(itypi,itypj)**2/aa_aq(itypi,itypj)
!d write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
!d restyp(itypi),i,restyp(itypj),j, &
!d epsi,sigm,chi1,chi2,chip1,chip2, &
!d write (iout,'(2(a3,i3,2x),17(0pf7.3))') &
!d restyp(itypi),i,restyp(itypj),j, &
!d epsi,sigm,chi1,chi2,chip1,chip2, &