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changes in wham and unres
[unres4.git]
/
source
/
unres
/
io_config.f90
diff --git
a/source/unres/io_config.f90
b/source/unres/io_config.f90
index
4ea7805
..
3f4303a
100644
(file)
--- a/
source/unres/io_config.f90
+++ b/
source/unres/io_config.f90
@@
-2522,6
+2522,8
@@
allocate(dhead_scphoi(ntyp_molec(1)))
allocate(rborn_scphoi(ntyp_molec(1)))
allocate(rborn_scphoj(ntyp_molec(1)))
allocate(dhead_scphoi(ntyp_molec(1)))
allocate(rborn_scphoi(ntyp_molec(1)))
allocate(rborn_scphoj(ntyp_molec(1)))
+ allocate(alphi_scpho(ntyp_molec(1)))
+
! j=1
do j=1,ntyp_molec(1) ! without U then we will take T for U
! j=1
do j=1,ntyp_molec(1) ! without U then we will take T for U
@@
-2536,7
+2538,8
@@
read(isidep_scpho,*) &
(wqdip_scpho(k,j),k=1,2),wqq_scpho(j),dhead_scphoi(j)
read(isidep_scpho,*) &
read(isidep_scpho,*) &
(wqdip_scpho(k,j),k=1,2),wqq_scpho(j),dhead_scphoi(j)
read(isidep_scpho,*) &
- epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j)
+ epsintab_scpho(j),alphapol_scpho(j),rborn_scphoi(j),rborn_scphoj(j), &
+ alphi_scpho(j)
END DO
allocate(aa_scpho(ntyp_molec(1)))
END DO
allocate(aa_scpho(ntyp_molec(1)))
@@
-2782,15
+2785,27
@@
! write (2,*) "UNRES_PDB",unres_pdb
ires=0
ires_old=0
! write (2,*) "UNRES_PDB",unres_pdb
ires=0
ires_old=0
+#ifdef WHAM_RUN
+ do i=1,nres
+ do j=1,5
+ itype(i,j)=0
+ enddo
+ enddo
+#endif
nres=0
iii=0
lsecondary=.false.
nhfrag=0
nbfrag=0
nres=0
iii=0
lsecondary=.false.
nhfrag=0
nbfrag=0
+ do j=1,5
+ nres_molec(j)=0
+ enddo
+
+
!-----------------------------
allocate(hfrag(2,maxres/3)) !(2,maxres/3)
allocate(bfrag(4,maxres/3)) !(4,maxres/3)
!-----------------------------
allocate(hfrag(2,maxres/3)) !(2,maxres/3)
allocate(bfrag(4,maxres/3)) !(4,maxres/3)
-
+ if(.not. allocated(istype)) allocate(istype(maxres))
do i=1,100000
read (ipdbin,'(a80)',end=10) card
! write (iout,'(a)') card
do i=1,100000
read (ipdbin,'(a80)',end=10) card
! write (iout,'(a)') card
@@
-2903,7
+2918,7
@@
! nres_molec(molecule)=nres_molec(molecule)+1
else
molecule=2
! nres_molec(molecule)=nres_molec(molecule)+1
else
molecule=2
- itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
+ itype(ires,molecule)=rescode(ires,res(2:3),0,molecule)
! nres_molec(molecule)=nres_molec(molecule)+1
read (card(19:19),'(a1)') sugar
isugar=sugarcode(sugar,ires)
! nres_molec(molecule)=nres_molec(molecule)+1
read (card(19:19),'(a1)') sugar
isugar=sugarcode(sugar,ires)
@@
-3026,7
+3041,8
@@
molecule=5
nres_molec(molecule)=nres_molec(molecule)+1
print *,"HERE",nres_molec(molecule)
molecule=5
nres_molec(molecule)=nres_molec(molecule)+1
print *,"HERE",nres_molec(molecule)
- itype(ires,molecule)=rescode(ires,res(2:4),0,molecule)
+ res=res(2:3)//' '
+ itype(ires,molecule)=rescode(ires,res,0,molecule)
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
endif
endif !atom
read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3)
endif
endif !atom
@@
-3277,7
+3293,9
@@
! NOW LETS ROCK! SORTING
allocate(c_temporary(3,2*nres))
allocate(itype_temporary(nres,5))
! NOW LETS ROCK! SORTING
allocate(c_temporary(3,2*nres))
allocate(itype_temporary(nres,5))
- allocate(molnum(nres+1))
+ if (.not.allocated(molnum)) allocate(molnum(nres+1))
+ if (.not.allocated(istype)) write(iout,*) &
+ "SOMETHING WRONG WITH ISTYTPE"
allocate(istype_temp(nres))
itype_temporary(:,:)=0
seqalingbegin=1
allocate(istype_temp(nres))
itype_temporary(:,:)=0
seqalingbegin=1