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Debug part 2
[unres.git]
/
source
/
unres
/
src_MD
/
parmread.F
diff --git
a/source/unres/src_MD/parmread.F
b/source/unres/src_MD/parmread.F
index
0bcea2c
..
88c55d9
100644
(file)
--- a/
source/unres/src_MD/parmread.F
+++ b/
source/unres/src_MD/parmread.F
@@
-609,16
+609,11
@@
C
do j=1,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
do j=1,ntortyp
do k=1,ntortyp
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
-<<<<<<< HEAD
c write (iout,*) "OK onelett",
c & i,j,k,t1,t2,t3
if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
& .or. t3.ne.toronelet(k)) then
c write (iout,*) "OK onelett",
c & i,j,k,t1,t2,t3
if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
& .or. t3.ne.toronelet(k)) then
-=======
- if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
- & .or. t3.ne.onelett(k)) then
->>>>>>> devel
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
@@
-645,16
+640,10
@@
c & i,j,k,t1,t2,t3
if (lprint) then
write (iout,*)
write (iout,*) 'Constants for double torsionals'
if (lprint) then
write (iout,*)
write (iout,*) 'Constants for double torsionals'
-<<<<<<< HEAD
do iblock=1,2
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
do iblock=1,2
do i=0,ntortyp-1
do j=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
-=======
- do i=1,ntortyp
- do j=1,ntortyp
- do k=1,ntortyp
->>>>>>> devel
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
& ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
write (iout,*)
write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k,
& ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k)
write (iout,*)
@@
-687,30
+676,21
@@
C Read of Side-chain backbone correlation parameters
C Modified 11 May 2012 by Adasko
CCC
C
C Modified 11 May 2012 by Adasko
CCC
C
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) nsccortyp
+ read (isccor,*,end=1113,err=1113) nsccortyp
#ifdef SCCORPDB
#ifdef SCCORPDB
- read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+ read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
iscprol=isccortyp(20)
do i=-ntyp,-1
isccortyp(i)=-isccortyp(-i)
enddo
iscprol=isccortyp(20)
-=======
- read (isccor,*,end=1113,err=1113) nsccortyp
- read (isccor,*,end=1113,err=1113) (isccortyp(i),i=1,ntyp)
->>>>>>> devel
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) nterm_sccor(i,j),nlor_sccor(i,j)
-=======
read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
& nlor_sccor(i,j)
read (isccor,*,end=1113,err=1113) nterm_sccor(i,j),
& nlor_sccor(i,j)
->>>>>>> devel
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
@@
-720,7
+700,6
@@
cc maxinter is maximum interaction sites
nterm_sccor(-i,-j)=nterm_sccor(i,j)
nterm_sccor(i,-j)=nterm_sccor(i,j)
do k=1,nterm_sccor(i,j)
nterm_sccor(-i,-j)=nterm_sccor(i,j)
nterm_sccor(i,-j)=nterm_sccor(i,j)
do k=1,nterm_sccor(i,j)
-<<<<<<< HEAD
read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
if (j.eq.iscprol) then
read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
if (j.eq.iscprol) then
@@
-755,10
+734,8
@@
cc maxinter is maximum interaction sites
endif
endif
endif
endif
endif
endif
-=======
read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
read (isccor,*,end=1113,err=1113) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
->>>>>>> devel
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j)
v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j)
@@
-766,11
+743,7
@@
cc maxinter is maximum interaction sites
si=-si
enddo
do k=1,nlor_sccor(i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
-<<<<<<< HEAD
- read (isccor,*,end=119,err=119) kk,vlor1sccor(k,i,j),
-=======
read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
read (isccor,*,end=1113,err=1113) kk,vlor1sccor(k,i,j),
->>>>>>> devel
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
& vlor2sccor(k,i,j),vlor3sccor(k,i,j)
v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
&(1+vlor3sccor(k,i,j)**2)
@@
-854,13
+827,9
@@
C
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
B1tilde(1,i) = b(3)
-<<<<<<< HEAD
B1tilde(2,i) =-b(5)
B1tilde(1,-i) =-b(3)
B1tilde(2,-i) =b(5)
B1tilde(2,i) =-b(5)
B1tilde(1,-i) =-b(3)
B1tilde(2,-i) =b(5)
-=======
- B1tilde(2,i) =-b(5)
->>>>>>> devel
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)
c b1tilde(1,i)=0.0d0
c b1tilde(2,i)=0.0d0
B2(1,i) = b(2)