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Small changes in source src_CSA_DiL. Compilation works now
author
Bartlomiej Zaborowski
<bartek.zaborowski@chem.univ.gda.pl>
Sat, 6 Oct 2012 07:19:32 +0000
(09:19 +0200)
committer
Bartlomiej Zaborowski
<bartek.zaborowski@chem.univ.gda.pl>
Sat, 6 Oct 2012 07:19:32 +0000
(09:19 +0200)
bin/unres/CSA/unres_dfa_csa-Yi.exe
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source/unres/src_CSA_DiL/COMMON.LOCAL
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source/unres/src_CSA_DiL/COMMON.TORSION
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source/unres/src_CSA_DiL/energy_p_new_barrier.F
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source/unres/src_CSA_DiL/initialize_p.F
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source/unres/src_CSA_DiL/parmread.F
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diff --git
a/bin/unres/CSA/unres_dfa_csa-Yi.exe
b/bin/unres/CSA/unres_dfa_csa-Yi.exe
index
55d5689
..
30642a1
100755
(executable)
Binary files a/bin/unres/CSA/unres_dfa_csa-Yi.exe and b/bin/unres/CSA/unres_dfa_csa-Yi.exe differ
diff --git
a/source/unres/src_CSA_DiL/COMMON.LOCAL
b/source/unres/src_CSA_DiL/COMMON.LOCAL
index
de5b2fc
..
23413fb
100644
(file)
--- a/
source/unres/src_CSA_DiL/COMMON.LOCAL
+++ b/
source/unres/src_CSA_DiL/COMMON.LOCAL
@@
-2,13
+2,13
@@
& sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
integer nlob
C Parameters of the virtual-bond-angle probability distribution
& sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
integer nlob
C Parameters of the virtual-bond-angle probability distribution
- common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp),-1:1,-1:1),
+ common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1),
& bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
& gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
& sigc0(-ntyp:ntyp)
C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
& bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp),
& gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp),
& sigc0(-ntyp:ntyp)
C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
- & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp,ntyp),
+ & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
& dsc0(ntyp1),
& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
& dsc0(ntyp1),
& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
diff --git
a/source/unres/src_CSA_DiL/COMMON.TORSION
b/source/unres/src_CSA_DiL/COMMON.TORSION
index
a51c1a9
..
3c9ae39
100644
(file)
--- a/
source/unres/src_CSA_DiL/COMMON.TORSION
+++ b/
source/unres/src_CSA_DiL/COMMON.TORSION
@@
-7,13
+7,13
@@
C Torsional constants of the rotation about virtual-bond dihedral angles
& vlor1(maxlor,maxtor,maxtor),
& vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
& itortyp(-ntyp:ntyp),ntortyp,
& vlor1(maxlor,maxtor,maxtor),
& vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
& itortyp(-ntyp:ntyp),ntortyp,
- & nterm(-maxtor,maxtor,-maxtor:maxtor,2),
- & nlor(-maxtor:maxtor,-maxtor:maxtor,2)
+ & nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+ & nlor(-maxtor:maxtor,-maxtor:maxtor,2)
& ,nterm_old
C 6/23/01 - constants for double torsionals
double precision v1c,v1s,v2c,v2s
integer ntermd_1,ntermd_2
& ,nterm_old
C 6/23/01 - constants for double torsionals
double precision v1c,v1s,v2c,v2s
integer ntermd_1,ntermd_2
-common /torsiond/
+ common /torsiond/
&v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
&v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
&v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
&v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
&v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
&v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
@@
-30,4
+30,4
@@
C surface
& ,cc(2,2,-maxtor:maxtor),
& dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
& ctilde(2,2,-maxtor:maxtor),
& ,cc(2,2,-maxtor:maxtor),
& dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
& ctilde(2,2,-maxtor:maxtor),
- & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor,maxtor),nloctyp
+ & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
diff --git
a/source/unres/src_CSA_DiL/energy_p_new_barrier.F
b/source/unres/src_CSA_DiL/energy_p_new_barrier.F
index
b4e0b64
..
c1e8ad3
100644
(file)
--- a/
source/unres/src_CSA_DiL/energy_p_new_barrier.F
+++ b/
source/unres/src_CSA_DiL/energy_p_new_barrier.F
@@
-4485,9
+4485,6
@@
c write (*,'(a,i2)') 'EBEND ICG=',icg
do i=ithet_start,ithet_end
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
do i=ithet_start,ithet_end
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
-<<<<<<< HEAD
- it=iabs(itype(i-1))
-=======
it=itype(i-1)
ichir1=isign(1,itype(i-2))
ichir2=isign(1,itype(i))
it=itype(i-1)
ichir1=isign(1,itype(i-2))
ichir2=isign(1,itype(i))
@@
-4501,7
+4498,6
@@
C Zero the energy function and its derivative at 0 or pi.
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
->>>>>>> bartek2
if (i.gt.3) then
#ifdef OSF
phii=phi(i)
if (i.gt.3) then
#ifdef OSF
phii=phi(i)
diff --git
a/source/unres/src_CSA_DiL/initialize_p.F
b/source/unres/src_CSA_DiL/initialize_p.F
index
4c23815
..
015faac
100644
(file)
--- a/
source/unres/src_CSA_DiL/initialize_p.F
+++ b/
source/unres/src_CSA_DiL/initialize_p.F
@@
-135,35
+135,35
@@
C
print '(a,$)','Inside initialize'
c call memmon_print_usage()
do i=1,maxres2
print '(a,$)','Inside initialize'
c call memmon_print_usage()
do i=1,maxres2
- do j=1,3
- c(j,i)=0.0D0
- dc(j,i)=0.0D0
+ do j=1,3
+ c(j,i)=0.0D0
+ dc(j,i)=0.0D0
enddo
enddo
do i=1,maxres
enddo
enddo
do i=1,maxres
- do j=1,3
- xloc(j,i)=0.0D0
+ do j=1,3
+ xloc(j,i)=0.0D0
enddo
enddo
do i=1,ntyp
enddo
enddo
do i=1,ntyp
- do j=1,ntyp
- aa(i,j)=0.0D0
- bb(i,j)=0.0D0
- augm(i,j)=0.0D0
- sigma(i,j)=0.0D0
- r0(i,j)=0.0D0
- chi(i,j)=0.0D0
+ do j=1,ntyp
+ aa(i,j)=0.0D0
+ bb(i,j)=0.0D0
+ augm(i,j)=0.0D0
+ sigma(i,j)=0.0D0
+ r0(i,j)=0.0D0
+ chi(i,j)=0.0D0
enddo
enddo
- do j=1,2
- bad(i,j)=0.0D0
+ do j=1,2
+ bad(i,j)=0.0D0
enddo
enddo
- chip(i)=0.0D0
- alp(i)=0.0D0
- sigma0(i)=0.0D0
- sigii(i)=0.0D0
- rr0(i)=0.0D0
- a0thet(i)=0.0D0
- do j=1,2
+ chip(i)=0.0D0
+ alp(i)=0.0D0
+ sigma0(i)=0.0D0
+ sigii(i)=0.0D0
+ rr0(i)=0.0D0
+ a0thet(i)=0.0D0
+ do j=1,2
do ichir1=-1,1
do ichir2=-1,1
athet(j,i,ichir1,ichir2)=0.0D0
do ichir1=-1,1
do ichir2=-1,1
athet(j,i,ichir1,ichir2)=0.0D0
@@
-171,40
+171,41
@@
c call memmon_print_usage()
enddo
enddo
enddo
enddo
enddo
enddo
- do j=0,3
- polthet(j,i)=0.0D0
+ do j=0,3
+ polthet(j,i)=0.0D0
enddo
enddo
- do j=1,3
- gthet(j,i)=0.0D0
+ do j=1,3
+ gthet(j,i)=0.0D0
enddo
enddo
- theta0(i)=0.0D0
- sig0(i)=0.0D0
- sigc0(i)=0.0D0
- do j=1,maxlob
- bsc(j,i)=0.0D0
- do k=1,3
- censc(k,j,i)=0.0D0
+ theta0(i)=0.0D0
+ sig0(i)=0.0D0
+ sigc0(i)=0.0D0
+ do j=1,maxlob
+ bsc(j,i)=0.0D0
+ do k=1,3
+ censc(k,j,i)=0.0D0
enddo
do k=1,3
enddo
do k=1,3
- do l=1,3
- gaussc(l,k,j,i)=0.0D0
+ do l=1,3
+ gaussc(l,k,j,i)=0.0D0
enddo
enddo
enddo
enddo
- nlob(i)=0
+ nlob(i)=0
enddo
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
enddo
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
do i=-maxtor,maxtor
- itortyp(i)=0
- do iblock=1,2
- do j=-maxtor,maxtor
- do k=1,maxterm
- v1(k,j,i,iblock)=0.0D0
- v2(k,j,i,iblock)=0.0D0
+ itortyp(i)=0
+ do iblock=1,2
+ do j=-maxtor,maxtor
+ do k=1,maxterm
+ v1(k,j,i,iblock)=0.0D0
+ v2(k,j,i,iblock)=0.0D0
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
do iblock=1,2
do i=-maxtor,maxtor
do j=-maxtor,maxtor
do iblock=1,2
do i=-maxtor,maxtor
do j=-maxtor,maxtor
@@
-226,22
+227,22
@@
c call memmon_print_usage()
enddo !i
enddo !i
do i=1,maxres
enddo !i
enddo !i
do i=1,maxres
- itype(i)=0
- itel(i)=0
+ itype(i)=0
+ itel(i)=0
enddo
C Initialize the bridge arrays
ns=0
nss=0
nhpb=0
do i=1,maxss
enddo
C Initialize the bridge arrays
ns=0
nss=0
nhpb=0
do i=1,maxss
- iss(i)=0
+ iss(i)=0
enddo
do i=1,maxdim
enddo
do i=1,maxdim
- dhpb(i)=0.0D0
+ dhpb(i)=0.0D0
enddo
do i=1,maxres
enddo
do i=1,maxres
- ihpb(i)=0
- jhpb(i)=0
+ ihpb(i)=0
+ jhpb(i)=0
enddo
C
C Initialize timing.
enddo
C
C Initialize timing.
diff --git
a/source/unres/src_CSA_DiL/parmread.F
b/source/unres/src_CSA_DiL/parmread.F
index
595a399
..
44d0370
100644
(file)
--- a/
source/unres/src_CSA_DiL/parmread.F
+++ b/
source/unres/src_CSA_DiL/parmread.F
@@
-314,8
+314,9
@@
C
endif
write (2,*) "Start reading THETA_PDB"
do i=1,ntyp
endif
write (2,*) "Start reading THETA_PDB"
do i=1,ntyp
- read (ithep_pdb,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2),
- & (bthet(j,i),j=1,2)
+ read (ithep_pdb,*,err=111,end=111) a0thet(i),
+ & (athet(j,i,1,1),j=1,2),
+ & (bthet(j,i,1,1),j=1,2)
read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
@@
-508,11
+509,11
@@
C
enddo
c write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
enddo
c write (iout,*) 'ntortyp',ntortyp
do i=0,ntortyp-1
- do j=-ntortyp,ntortyp
+ do j=-ntortyp+1,ntortyp-1
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
read (itorp,*,end=113,err=113) nterm(i,j,iblock),
- nlor(i,j,iblock)
+ & nlor(i,j,iblock)
nterm(-i,-j,iblock)=nterm(i,j,iblock)
nterm(-i,-j,iblock)=nterm(i,j,iblock)
- & nlor(i,j,iblock)
+ nlor(-i,-j,iblock)=nlor(i,j,iblock)
v0ij=0.0d0
si=-1.0d0
do k=1,nterm(i,j,iblock)
v0ij=0.0d0
si=-1.0d0
do k=1,nterm(i,j,iblock)
@@
-563,8
+564,8
@@
C
do j=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
do j=-ntortyp+1,ntortyp-1
do k=-ntortyp+1,ntortyp-1
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
- write (iout,*) "OK onelett",
- & i,j,k,t1,t2,t3
+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.toronelet(i) .or. t2.ne.toronelet(j)
& .or. t3.ne.toronelet(k)) then
@@
-641,7
+642,7
@@
C Matrix of D parameters for two dimesional fourier series
write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
do l=1,ntermd_2(i,j,k,iblock)
write (iout,'(i5,20f10.5)')
write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock))
do l=1,ntermd_2(i,j,k,iblock)
write (iout,'(i5,20f10.5)')
- & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock))
+ & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)),
& (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
& (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock))
enddo
write (iout,*)
@@
-686,7
+687,6
@@
C
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
- do i=1,nloctyp
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)