allocate(nbondterm(ntyp)) !(ntyp)
allocate(vbldsc0(maxbondterm,ntyp)) !(maxbondterm,ntyp)
allocate(aksc(maxbondterm,ntyp)) !(maxbondterm,ntyp)
- allocate(msc(ntyp+1,5)) !(ntyp+1)
- allocate(isc(ntyp+1,5)) !(ntyp+1)
- allocate(restok(ntyp+1,5)) !(ntyp+1)
allocate(abond0(maxbondterm,ntyp)) !(maxbondterm,ntyp)
allocate(long_r_sidechain(ntyp))
allocate(short_r_sidechain(ntyp))
dsc_inv(:)=0.0d0
#ifdef CRYST_BOND
+ allocate(msc(ntyp+1)) !(ntyp+1)
+ allocate(isc(ntyp+1)) !(ntyp+1)
+ allocate(restok(ntyp+1)) !(ntyp+1)
+
read (ibond,*) vbldp0,akp,mp,ip,pstok
do i=1,ntyp
nbondterm(i)=1
endif
enddo
#else
+ allocate(msc(ntyp+1,5)) !(ntyp+1)
+ allocate(isc(ntyp+1,5)) !(ntyp+1)
+ allocate(restok(ntyp+1,5)) !(ntyp+1)
+
read (ibond,*) junk,vbldp0,vbldpDUM,akp,rjunk,mp(1),ip(1),pstok(1)
do i=1,ntyp_molec(1)
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),&
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
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)))
! 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
+ 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)
-
+ if(.not. allocated(istype)) allocate(istype(maxres))
do i=1,100000
read (ipdbin,'(a80)',end=10) card
! write (iout,'(a)') card
! 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)
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
! 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