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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[unres.git]
/
source
/
cluster
/
wham
/
src-M
/
readpdb.f
diff --git
a/source/cluster/wham/src-M/readpdb.f
b/source/cluster/wham/src-M/readpdb.f
index
62f3f2b
..
9b443b0
100644
(file)
--- a/
source/cluster/wham/src-M/readpdb.f
+++ b/
source/cluster/wham/src-M/readpdb.f
@@
-23,7
+23,7
@@
C geometry.
else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
- itype(ires_old)=21
+ itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
call sccenter(ires,iii,sccor)
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
call sccenter(ires,iii,sccor)
@@
-44,7
+44,7
@@
c write (iout,'(a80)') card
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
- itype(1)=21
+ itype(1)=ntyp1
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
@@
-81,7
+81,7
@@
C system
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@
-96,7
+96,7
@@
C Calculate the CM of the last side chain.
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
- itype(nres)=21
+ itype(nres)=ntyp1
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
@@
-112,7
+112,7
@@
C Calculate the CM of the last side chain.
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
nsup=nsup-1
nstart_sup=2
do j=1,3
nsup=nsup-1
nstart_sup=2
do j=1,3