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Mergowanie adasko do bartek
[unres.git]
/
source
/
unres
/
src_MD
/
readrtns.F
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
7050dab
..
c15396a
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-930,8
+930,8
@@
C Assign initial virtual bond lengths
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
vbld_inv(i)=vblinv
enddo
do i=2,nres-1
- vbld(i+nres)=dsc(iabs(itype(i)))
- vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
+ vbld(i+nres)=dsc(itype(i))
+ vbld_inv(i+nres)=dsc_inv(itype(i))
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
c write (iout,*) "i",i," itype",itype(i),
c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
enddo
@@
-940,15
+940,15
@@
c print *,nres
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
#endif
itel(i)=0
#ifdef PROCOR
- else if (iabs(itype(i+1)).ne.20) then
+ else if (itype(i+1).ne.20) then
#else
#else
- else if (iabs(itype(i)).ne.20) then
+ else if (itype(i).ne.20) then
#endif
itel(i)=1
else
#endif
itel(i)=1
else
@@
-1005,8
+1005,8
@@
C 8/13/98 Set limits to generating the dihedral angles
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
@@
-1151,7
+1151,6
@@
C initial geometry.
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
- if (itype(i).le.0) omeg(i)=-omeg(i)
enddo
else
if(me.eq.king.or..not.out1file)
enddo
else
if(me.eq.king.or..not.out1file)