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first and last GLY in seq gives correct energy in unres and wham
[unres.git]
/
source
/
cluster
/
wham
/
src
/
readrtns.F
diff --git
a/source/cluster/wham/src/readrtns.F
b/source/cluster/wham/src/readrtns.F
index
0201841
..
435cdb6
100644
(file)
--- a/
source/cluster/wham/src/readrtns.F
+++ b/
source/cluster/wham/src/readrtns.F
@@
-37,7
+37,8
@@
C
min_var=(index(controlcard,'MINVAR').gt.0)
plot_tree=(index(controlcard,'PLOT_TREE').gt.0)
punch_dist=(index(controlcard,'PUNCH_DIST').gt.0)
min_var=(index(controlcard,'MINVAR').gt.0)
plot_tree=(index(controlcard,'PLOT_TREE').gt.0)
punch_dist=(index(controlcard,'PUNCH_DIST').gt.0)
- call readi(controlcard,'NCUT',ncut,1)
+ call readi(controlcard,'NCUT',ncut,0)
+ call readi(controlcard,'NCLUST',nclust,5)
call readi(controlcard,'NSTART',nstart,0)
call readi(controlcard,'NEND',nend,0)
call reada(controlcard,'ECUT',ecut,10.0d0)
call readi(controlcard,'NSTART',nstart,0)
call readi(controlcard,'NEND',nend,0)
call reada(controlcard,'ECUT',ecut,10.0d0)
@@
-46,7
+47,8
@@
C
lgrp=(index(controlcard,'LGRP').gt.0)
caonly=(index(controlcard,'CA_ONLY').gt.0)
print_dist=(index(controlcard,'PRINT_DIST').gt.0)
lgrp=(index(controlcard,'LGRP').gt.0)
caonly=(index(controlcard,'CA_ONLY').gt.0)
print_dist=(index(controlcard,'PRINT_DIST').gt.0)
- call multreada(controlcard,'CUTOFF',rcutoff,ncut,-1.0d0)
+ if (ncut.gt.0)
+ & call multreada(controlcard,'CUTOFF',rcutoff,ncut,-1.0d0)
call readi(controlcard,'IOPT',iopt,2)
lside = index(controlcard,"SIDE").gt.0
efree = index(controlcard,"EFREE").gt.0
call readi(controlcard,'IOPT',iopt,2)
lside = index(controlcard,"SIDE").gt.0
efree = index(controlcard,"EFREE").gt.0
@@
-69,6
+71,11
@@
C
call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
write (iout,*) "with_homology_constr ",with_dihed_constr,
& " CONSTR_HOMOLOGY",constr_homology
call readi(controlcard,'CONSTR_HOMOL',constr_homology,0)
write (iout,*) "with_homology_constr ",with_dihed_constr,
& " CONSTR_HOMOLOGY",constr_homology
+ print_homology_restraints=
+ & index(controlcard,"PRINT_HOMOLOGY_RESTRAINTS").gt.0
+ print_contact_map=index(controlcard,"PRINT_CONTACT_MAP").gt.0
+ print_homology_models=
+ & index(controlcard,"PRINT_HOMOLOGY_MODELS").gt.0
#ifdef AIX
call flush_(iout)
#ifdef AIX
call flush_(iout)
@@
-268,6
+275,19
@@
C Convert sequence to numeric code
do i=1,nres
itype(i)=rescode(i,sequence(i),iscode)
enddo
do i=1,nres
itype(i)=rescode(i,sequence(i),iscode)
enddo
+ if (itype(2).eq.10.and.itype(1).eq.ntyp1) then
+ write (iout,*)
+ & "Glycine is the first full residue, initial dummy deleted"
+ do i=1,nres
+ itype(i)=itype(i+1)
+ enddo
+ nres=nres-1
+ endif
+ if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then
+ write (iout,*)
+ & "Glycine is the last full residue, terminal dummy deleted"
+ nres=nres-1
+ endif
print *,nres
print '(20i4)',(itype(i),i=1,nres)
print *,nres
print '(20i4)',(itype(i),i=1,nres)
@@
-362,7
+382,7
@@
C both routines should be in dfa.F file!!
endif
if (constr_homology.gt.0) then
endif
if (constr_homology.gt.0) then
- call read_constr_homology
+ call read_constr_homology(print_homology_restraints)
endif
c if (pdbref) then
endif
c if (pdbref) then
@@
-432,7
+452,7
@@
c endif
enddo
enddo
endif
enddo
enddo
endif
- call contact(.true.,ncont_ref,icont_ref)
+ call contact(print_contact_map,ncont_ref,icont_ref)
endif
c Read distance restraints
if (constr_dist.gt.0) then
endif
c Read distance restraints
if (constr_dist.gt.0) then
@@
-885,7
+905,7
@@
c call flush(iout)
end
c====-------------------------------------------------------------------
end
c====-------------------------------------------------------------------
- subroutine read_constr_homology
+ subroutine read_constr_homology(lprn)
include 'DIMENSIONS'
#ifdef MPI
include 'DIMENSIONS'
#ifdef MPI
@@
-913,7
+933,7
@@
c & sigma_odl_temp(maxres,maxres,max_template)
character*24 model_ki_dist, model_ki_angle
character*500 controlcard
integer ki, i, j, k, l
character*24 model_ki_dist, model_ki_angle
character*500 controlcard
integer ki, i, j, k, l
- logical lprn /.true./
+ logical lprn
logical unres_pdb
c
c FP - Nov. 2014 Temporary specifications for new vars
logical unres_pdb
c
c FP - Nov. 2014 Temporary specifications for new vars
@@
-946,7
+966,7
@@
c Alternative: reading from input
call readi(controlcard,"HOMOL_NSET",homol_nset,1)
if (homol_nset.gt.1)then
call readi(controlcard,"HOMOL_NSET",homol_nset,1)
if (homol_nset.gt.1)then
- call readi(controlcard,"ISET",iset,homol_nset)
+ call readi(controlcard,"ISET",iset,1)
call card_concat(controlcard)
read(controlcard,*) (waga_homology(i),i=1,homol_nset)
else
call card_concat(controlcard)
read(controlcard,*) (waga_homology(i),i=1,homol_nset)
else
@@
-991,7
+1011,7
@@
c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
do k=1,constr_homology
read(inp,'(a)') pdbfile
do k=1,constr_homology
read(inp,'(a)') pdbfile
- write (iout,*) "k ",k," pdbfile ",pdbfile
+c write (iout,*) "k ",k," pdbfile ",pdbfile
c Next stament causes error upon compilation (?)
c if(me.eq.king.or. .not. out1file)
c write (iout,'(2a)') 'PDB data will be read from file ',
c Next stament causes error upon compilation (?)
c if(me.eq.king.or. .not. out1file)
c write (iout,'(2a)') 'PDB data will be read from file ',
@@
-1026,7
+1046,6
@@
c tpl_k_sigma_d="template"//kic2//".sigma_d"
write (iout,'(i5,3f8.3,5x,3f8.3)') i,(crefjlee(j,i),j=1,3),
& (crefjlee(j,i+nres),j=1,3)
enddo
write (iout,'(i5,3f8.3,5x,3f8.3)') i,(crefjlee(j,i),j=1,3),
& (crefjlee(j,i+nres),j=1,3)
enddo
-#endif
write (iout,*) "READ HOMOLOGY INFO"
write (iout,*) "read_constr_homology x: after reading pdb file"
write (iout,*) "waga_homology(",iset,")",waga_homology(iset)
write (iout,*) "READ HOMOLOGY INFO"
write (iout,*) "read_constr_homology x: after reading pdb file"
write (iout,*) "waga_homology(",iset,")",waga_homology(iset)
@@
-1035,6
+1054,7
@@
c tpl_k_sigma_d="template"//kic2//".sigma_d"
write (iout,*) "waga_theta",waga_theta
write (iout,*) "waga_d",waga_d
write (iout,*) "dist_cut",dist_cut
write (iout,*) "waga_theta",waga_theta
write (iout,*) "waga_d",waga_d
write (iout,*) "dist_cut",dist_cut
+#endif
#ifdef AIX
call flush_(iout)
#else
#ifdef AIX
call flush_(iout)
#else