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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[unres.git]
/
source
/
unres
/
src_MD
/
sc_move.F
diff --git
a/source/unres/src_MD/sc_move.F
b/source/unres/src_MD/sc_move.F
index
b6837fd
..
274767b
100644
(file)
--- a/
source/unres/src_MD/sc_move.F
+++ b/
source/unres/src_MD/sc_move.F
@@
-213,7
+213,7
@@
c Define what is meant by "neighbouring side-chain"
c Don't do glycine or ends
i=itype(res_pick)
c Don't do glycine or ends
i=itype(res_pick)
- if (i.eq.10 .or. i.eq.21) return
+ if (i.eq.10 .or. i.eq.ntyp1) return
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
@@
-255,7
+255,7
@@
cd print *,'new ',(energy(k),k=0,n_ene)
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
c Move the selected residue (don't worry if it fails)
n_try=0
do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop)
c Move the selected residue (don't worry if it fails)
- call gen_side(itype(res_pick),theta(res_pick+1),
+ call gen_side(iabs(itype(res_pick)),theta(res_pick+1),
+ alph(res_pick),omeg(res_pick),fail)
c Minimize the side-chains starting from the new arrangement
+ alph(res_pick),omeg(res_pick),fail)
c Minimize the side-chains starting from the new arrangement
@@
-719,8
+719,8
@@
c if (icall.eq.0) lprn=.true.
do i=iatsc_s,iatsc_e
do i=iatsc_s,iatsc_e
- itypi=itype(i)
- itypi1=itype(i+1)
+ itypi=iabs(itype(i))
+ itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
@@
-735,7
+735,7
@@
C
do j=istart(i,iint),iend(i,iint)
IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
ind=ind+1
do j=istart(i,iint),iend(i,iint)
IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN
ind=ind+1
- itypj=itype(j)
+ itypj=iabs(itype(j))
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
dscj_inv=dsc_inv(itypj)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)