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wham and cluster_wham Adam's new constr_dist multichain
[unres.git]
/
source
/
unres
/
src_MD-M
/
readpdb.F
diff --git
a/source/unres/src_MD-M/readpdb.F
b/source/unres/src_MD-M/readpdb.F
index
9a5f88e
..
529224d
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-65,7
+65,7
@@
C End current chain
itype(ires_old)=ntyp1
iterter(ires_old)=1
ibeg=2
itype(ires_old)=ntyp1
iterter(ires_old)=1
ibeg=2
- write (iout,*) "Chain ended",ires,ishift,ires_old
+c write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
@@
-102,7
+102,7
@@
C Start new residue.
ires=ires_old
cycle
else if (ibeg.eq.1) then
ires=ires_old
cycle
else if (ibeg.eq.1) then
- write (iout,*) "BEG ires",ires
+c write (iout,*) "BEG ires",ires
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
@@
-118,7
+118,7
@@
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
c Start a new chain
ishift=-ires_old+ires-1
ires=ires_old+1
c Start a new chain
ishift=-ires_old+ires-1
ires=ires_old+1
- write (iout,*) "New chain started",ires,ishift
+c write (iout,*) "New chain started",ires,ishift
ibeg=0
else
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
ibeg=0
else
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
@@
-358,7
+358,7
@@
c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
endif
enddo
enddo
endif
enddo
enddo
- write (iout,*) chain_length
+c write (iout,*) chain_length
if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
@@
-374,7
+374,7
@@
c enddo
c enddo
c enddiagnostic
C makes copy of chains
c enddo
c enddiagnostic
C makes copy of chains
- write (iout,*) "symetr", symetr
+c write (iout,*) "symetr", symetr
if (symetr.gt.1) then
call permut(symetr)
if (symetr.gt.1) then
call permut(symetr)
@@
-721,7
+721,7
@@
C End current chain
itype(ires_old)=ntyp1
iterter(ires_old)=1
ibeg=2
itype(ires_old)=ntyp1
iterter(ires_old)=1
ibeg=2
- write (iout,*) "Chain ended",ires,ishift,ires_old
+c write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
if (unres_pdb) then
do j=1,3
dc(j,ires)=sccor(j,iii)
@@
-774,7
+774,7
@@
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
c Start a new chain
ishift=-ires_old+ires-1
ires=ires_old+1
c Start a new chain
ishift=-ires_old+ires-1
ires=ires_old+1
- write (iout,*) "New chain started",ires,ishift
+c write (iout,*) "New chain started",ires,ishift
ibeg=0
else
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
ibeg=0
else
ishift=ishift-(ires-ishift+ishift1-ires_old-1)
@@
-1020,7
+1020,7
@@
c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
enddo
enddo
enddo
enddo
- write (iout,*) chain_length
+c write (iout,*) chain_length
if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)
if (chain_length.eq.0) chain_length=nres
do j=1,3
chain_rep(j,chain_length,symetr)=chain_rep(j,chain_length,1)