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cluster wham test homo small memory single sco
[unres.git]
/
source
/
wham
/
src
/
readpdb.f
diff --git
a/source/wham/src/readpdb.f
b/source/wham/src/readpdb.f
index
0b82476
..
a4ac48a
100644
(file)
--- a/
source/wham/src/readpdb.f
+++ b/
source/wham/src/readpdb.f
@@
-41,7
+41,7
@@
c ishift1=ishift1+1
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
ibeg=0
else
endif
ibeg=0
else
@@
-76,7
+76,7
@@
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
@@
-92,7
+92,7
@@
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
@@
-158,7
+158,7
@@
c---------------------------------------------------------------------------
do i=2,nres
iti=itype(i)
write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1)
do i=2,nres
iti=itype(i)
write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1)
- if (itype(i-1).ne.21 .and. itype(i).ne.21 .and.
+ if (itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1 .and.
& (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
stop
& (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
stop
@@
-166,12
+166,12
@@
c---------------------------------------------------------------------------
theta(i+1)=alpha(i-1,i,i+1)
if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
enddo
theta(i+1)=alpha(i-1,i,i+1)
if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
enddo
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
do j=1,3
c(j,1)=c(j,2)+(c(j,3)-c(j,4))
enddo
endif
do j=1,3
c(j,1)=c(j,2)+(c(j,3)-c(j,4))
enddo
endif
- if (itype(nres).eq.21) then
+ if (itype(nres).eq.ntyp1) then
do j=1,3
c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
enddo
do j=1,3
c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
enddo
@@
-189,7
+189,7
@@
c---------------------------------------------------------------------------
endif
if (lprn)
& write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),
endif
if (lprn)
& write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),
- & rad2deg*theta(i),rad2deg*phi(i),dsc(iti),di,
+ & rad2deg*theta(i),rad2deg*phi(i),dsc(iabs(iti)),di,
& rad2deg*alph(i),rad2deg*omeg(i)
enddo
else if (lprn) then
& rad2deg*alph(i),rad2deg*omeg(i)
enddo
else if (lprn) then