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[unres.git]
/
source
/
unres
/
src-HCD-5D
/
readrtns_CSA.F
diff --git
a/source/unres/src-HCD-5D/readrtns_CSA.F
b/source/unres/src-HCD-5D/readrtns_CSA.F
index
da28aa3
..
4fbc0f1
100644
(file)
--- a/
source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/
source/unres/src-HCD-5D/readrtns_CSA.F
@@
-741,7
+741,7
@@
C
integer ilen
external ilen
integer iperm,tperm
integer ilen
external ilen
integer iperm,tperm
- integer i,j,ii,k,l,itrial,itmp,i1,i2,it1,it2,nres_temp
+ integer i,j,ii,k,l,itrial,itmp,i1,i2,it1,it2,nres_temp,itemp
double precision sumv
C
C Read PDB structure if applicable
double precision sumv
C
C Read PDB structure if applicable
@@
-1195,11
+1195,22
@@
c write (iout,*) "After read_dist_constr nhpb",nhpb
enddo
enddo
else
enddo
enddo
else
- if (me.eq.king .or. .not. out1file)
+c itemp=nres
+c nres=nres_temp
+c call gen_rand_conf(itemp,*115)
+c nmodel_start=nmodel_start+1
+c do i=1,2*nres
+c do j=1,3
+c chomo(j,i,nmodel_start)=c(j,i)
+c enddo
+c enddo
+c goto 116
+ 115 if (me.eq.king .or. .not. out1file)
& write (iout,'(a,2i5,1x,a)')
& "Different number of residues",nres_temp,nres,
& " model skipped."
endif
& write (iout,'(a,2i5,1x,a)')
& "Different number of residues",nres_temp,nres,
& " model skipped."
endif
+ 116 continue
nres=nres_temp
enddo
332 continue
nres=nres_temp
enddo
332 continue
@@
-1297,7
+1308,7
@@
c return
enddo
call bond_regular
call chainbuild_extconf
enddo
call bond_regular
call chainbuild_extconf
- else
+ else if (.not. start_from_model) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a)') 'Random-generated initial geometry.'
call bond_regular
if(me.eq.king.or..not.out1file)
& write (iout,'(a)') 'Random-generated initial geometry.'
call bond_regular
@@
-3654,6
+3665,7
@@
c
call getenv("FRAGFILE",fragfile)
open(ientin,file=fragfile,status="old",err=10)
read(ientin,*) constr_homology,nclust
call getenv("FRAGFILE",fragfile)
open(ientin,file=fragfile,status="old",err=10)
read(ientin,*) constr_homology,nclust
+ nmodel_start=constr_homology
l_homo = .false.
sigma_theta=0.0
sigma_d=0.0
l_homo = .false.
sigma_theta=0.0
sigma_d=0.0