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Merge branch 'devel' into bartek. Fixed conflicts in paramread.F and CMakeLists.txt
[unres.git]
/
source
/
unres
/
src_CSA_DiL
/
initialize_p.F
diff --git
a/source/unres/src_CSA_DiL/initialize_p.F
b/source/unres/src_CSA_DiL/initialize_p.F
index
bc9b520
..
015faac
100644
(file)
--- a/
source/unres/src_CSA_DiL/initialize_p.F
+++ b/
source/unres/src_CSA_DiL/initialize_p.F
@@
-135,72
+135,77
@@
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
- athet(j,i)=0.0D0
- bthet(j,i)=0.0D0
+ 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
+ bthet(j,i,ichir1,ichir2)=0.0D0
+ 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)=0.0D0
- v2(k,j,i)=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
@@
-222,22
+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.