include 'COMMON.CONTROL'
dimension ggg(3)
ehpb=0.0D0
+ do i=1,3
+ ggg(i)=0.0d0
+ enddo
+C write (iout,*) ,"link_end",link_end,constr_dist
cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
-cd write(iout,*)'link_start=',link_start,' link_end=',link_end
+c write(iout,*)'link_start=',link_start,' link_end=',link_end,
+c & " constr_dist",constr_dist
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
+C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+C & iabs(itype(jjj)).eq.1) then
cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
if (.not.dyn_ss .and. i.le.nss) then
C 15/02/13 CC dynamic SSbond - additional check
- if (ii.gt.nres
- & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
- call ssbond_ene(iii,jjj,eij)
- ehpb=ehpb+2*eij
+ if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+ & iabs(itype(jjj)).eq.1) then
+ call ssbond_ene(iii,jjj,eij)
+ ehpb=ehpb+2*eij
endif
cd write (iout,*) "eij",eij
- else if (ii.gt.nres .and. jj.gt.nres) then
-c Restraints from contact prediction
- dd=dist(ii,jj)
- if (constr_dist.eq.11) then
- ehpb=ehpb+fordepth(i)**4.0d0
- & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
- fac=fordepth(i)**4.0d0
- & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
- if (energy_dec) write (iout,'(a6,2i5,f15.6,2f8.3)')
- & "edisl",ii,jj,
- & fordepth(i)**4.0d0*rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)),
- & fordepth(i),dd
- else
- if (dhpb1(i).gt.0.0d0) then
- ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
- fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
-c write (iout,*) "beta nmr",
-c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
- else
- dd=dist(ii,jj)
- rdis=dd-dhpb(i)
-C Get the force constant corresponding to this distance.
- waga=forcon(i)
-C Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
-c write (iout,*) "beta reg",dd,waga*rdis*rdis
-C
-C Evaluate gradient.
-C
- fac=waga*rdis/dd
- endif
- endif
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
- do j=1,3
- ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
- ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
- enddo
- do k=1,3
- ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
- ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
- enddo
- else
+cd & ' waga=',waga,' fac=',fac
+! else if (ii.gt.nres .and. jj.gt.nres) then
+ else
C Calculate the distance between the two points and its difference from the
C target distance.
dd=dist(ii,jj)
- if (constr_dist.eq.11) then
- ehpb=ehpb+fordepth(i)**4.0d0
+ if (irestr_type(i).eq.11) then
+ ehpb=ehpb+fordepth(i)!**4.0d0
& *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
- fac=fordepth(i)**4.0d0
+ fac=fordepth(i)!**4.0d0
& *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
- if (energy_dec) write (iout,'(a6,2i5,f15.6,2f8.3)')
- 7 "edisl",ii,jj,
- & fordepth(i)**4.0d0*rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)),
- & fordepth(i),dd
-c if (energy_dec)
-c & write (iout,*) fac
- else
- if (dhpb1(i).gt.0.0d0) then
- ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)')
+ & "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+ & ehpb,irestr_type(i)
+ else if (irestr_type(i).eq.10) then
+c AL 6//19/2018 cross-link restraints
+ xdis = 0.5d0*(dd/forcon(i))**2
+ expdis = dexp(-xdis)
+c aux=(dhpb(i)+dhpb1(i)*xdis)*expdis+fordepth(i)
+ aux=(dhpb(i)+dhpb1(i)*xdis*xdis)*expdis+fordepth(i)
+c write (iout,*)"HERE: xdis",xdis," expdis",expdis," aux",aux,
+c & " wboltzd",wboltzd
+ ehpb=ehpb-wboltzd*xlscore(i)*dlog(aux)
+c fac=-wboltzd*(dhpb1(i)*(1.0d0-xdis)-dhpb(i))
+ fac=-wboltzd*xlscore(i)*(dhpb1(i)*(2.0d0-xdis)*xdis-dhpb(i))
+ & *expdis/(aux*forcon(i)**2)
+ if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)')
+ & "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+ & -wboltzd*xlscore(i)*dlog(aux),irestr_type(i)
+ else if (irestr_type(i).eq.2) then
+c Quartic restraints
+ ehpb=ehpb+forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
+ & "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+ & forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i)
fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
-c write (iout,*) "alph nmr",
-c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
else
+c Quadratic restraints
rdis=dd-dhpb(i)
C Get the force constant corresponding to this distance.
waga=forcon(i)
C Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
-c write (iout,*) "alpha reg",dd,waga*rdis*rdis
+ ehpb=ehpb+0.5d0*waga*rdis*rdis
+ if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
+ & "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+ & 0.5d0*waga*rdis*rdis,irestr_type(i)
C
C Evaluate gradient.
C
fac=waga*rdis/dd
endif
- endif
-cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
-cd & ' waga=',waga,' fac=',fac
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
+c Calculate Cartesian gradient
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
C If this is a SC-SC distance, we need to calculate the contributions to the
C Cartesian gradient in the SC vectors (ghpbx).
if (iii.lt.ii) then
- do j=1,3
- ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
- ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
- enddo
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
endif
cgrad do j=iii,jjj-1
cgrad do k=1,3
enddo
endif
enddo
- if (constr_dist.ne.11) ehpb=0.5D0*ehpb
-c do i=1,nres
-c write (iout,*) "ghpbc",i,(ghpbc(j,i),j=1,3)
-c enddo
return
end
C--------------------------------------------------------------------------
#ifdef MPI
if (.not. out1file .or. me.eq.king) then
#endif
- if (nhpb.gt.nss)
- &write (iout,'(a,i5,a)') "The following",nhpb-nss,
- & " distance constraints have been imposed"
- do i=nss+1,nhpb
- write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i),
- & ibecarb(i),dhpb(i),dhpb1(i),forcon(i)
- enddo
+ if (nhpb.gt.nss) then
+ write (iout,'(/a,i5,a/4a5,2a8,3a10,a5)')
+ & "The following",nhpb-nss,
+ & " distance restraints have been imposed:",
+ & " Nr"," res1"," res2"," beta"," d1"," d2"," k"," V",
+ & " score"," type"
+ do i=nss+1,nhpb
+ write (iout,'(4i5,2f8.2,3f10.5,i5)')i-nss,ihpb(i),jhpb(i),
+ & ibecarb(i),dhpb(i),dhpb1(i),forcon(i),fordepth(i),xlscore(i),
+ & irestr_type(i)
+ enddo
+ endif
#ifdef MPI
endif
#endif
integer ifrag_(2,100),ipair_(2,100)
double precision wfrag_(100),wpair_(100)
character*500 controlcard
-c write (iout,*) "Calling read_dist_constr"
+ logical normalize,next
+ integer restr_type
+ double precision xlink(4,0:4) /
+c a b c sigma
+ & 0.0d0,0.0d0,0.0d0,0.0d0, ! default, no xlink potential
+ & 0.00305218d0,9.46638d0,4.68901d0,4.74347d0, ! ZL
+ & 0.00214928d0,12.7517d0,0.00375009d0,6.13477d0, ! ADH
+ & 0.00184547d0,11.2678d0,0.00140292d0,7.00868d0, ! PDH
+ & 0.000161786d0,6.29273d0,4.40993d0,7.13956d0 / ! DSS
+c print *, "WCHODZE"
+ write (iout,*) "Calling read_dist_constr"
c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
c call flush(iout)
+ next=.true.
+
+ DO WHILE (next)
+
call card_concat(controlcard)
+ next = index(controlcard,"NEXT").gt.0
+ call readi(controlcard,"RESTR_TYPE",restr_type,constr_dist)
+ write (iout,*) "restr_type",restr_type
+ call readi(controlcard,"NFRAG",nfrag_,0)
call readi(controlcard,"NFRAG",nfrag_,0)
call readi(controlcard,"NPAIR",npair_,0)
call readi(controlcard,"NDIST",ndist_,0)
call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
-
+ if (restr_type.eq.10)
+ & call reada(controlcard,'WBOLTZD',wboltzd,0.591d0)
call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
+ normalize = index(controlcard,"NORMALIZE").gt.0
+ write (iout,*) "WBOLTZD",wboltzd
c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
c write (iout,*) "IFRAG"
c do i=1,nfrag_
c do i=1,npair_
c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
c enddo
- if (.not.refstr .and. nfrag.gt.0) then
- write (iout,*)
- & "ERROR: no reference structure to compute distance restraints"
- write (iout,*)
- & "Restraints must be specified explicitly (NDIST=number)"
- stop
- endif
- if (nfrag.lt.2 .and. npair.gt.0) then
- write (iout,*) "ERROR: Less than 2 fragments specified",
- & " but distance restraints between pairs requested"
- stop
- endif
- call flush(iout)
+ if (nfrag_.gt.0) write (iout,*)
+ & "Distance restraints as generated from reference structure"
do i=1,nfrag_
if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
if (ifrag_(2,i).gt.nstart_sup+nsup-1)
& ifrag_(2,i)=nstart_sup+nsup-1
c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
- call flush(iout)
- if (wfrag_(i).gt.0.0d0) then
+c call flush(iout)
+ if (wfrag_(i).eq.0.0d0) cycle
do j=ifrag_(1,i),ifrag_(2,i)-1
do k=j+1,ifrag_(2,i)
c write (iout,*) "j",j," k",k
ddjk=dist(j,k)
- if (constr_dist.eq.1) then
- nhpb=nhpb+1
- ihpb(nhpb)=j
- jhpb(nhpb)=k
+ if (restr_type.eq.1) then
+ nhpb=nhpb+1
+ irestr_type(nhpb)=1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
dhpb(nhpb)=ddjk
- forcon(nhpb)=wfrag_(i)
+ forcon(nhpb)=wfrag_(i)
else if (constr_dist.eq.2) then
if (ddjk.le.dist_cut) then
nhpb=nhpb+1
+ irestr_type(nhpb)=1
ihpb(nhpb)=j
jhpb(nhpb)=k
dhpb(nhpb)=ddjk
forcon(nhpb)=wfrag_(i)
endif
- else
+ else if (restr_type.eq.3) then
nhpb=nhpb+1
+ irestr_type(nhpb)=1
ihpb(nhpb)=j
jhpb(nhpb)=k
dhpb(nhpb)=ddjk
endif
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
+ & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#else
- write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
+ write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
enddo
enddo
- endif
enddo
do i=1,npair_
- if (wpair_(i).gt.0.0d0) then
+ if (wpair_(i).eq.0.0d0) cycle
ii = ipair_(1,i)
jj = ipair_(2,i)
if (ii.gt.jj) then
endif
do j=ifrag_(1,ii),ifrag_(2,ii)
do k=ifrag_(1,jj),ifrag_(2,jj)
- nhpb=nhpb+1
- ihpb(nhpb)=j
- jhpb(nhpb)=k
- forcon(nhpb)=wpair_(i)
- dhpb(nhpb)=dist(j,k)
+ if (restr_type.eq.1) then
+ nhpb=nhpb+1
+ irestr_type(nhpb)=1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ else if (constr_dist.eq.2) then
+ if (ddjk.le.dist_cut) then
+ nhpb=nhpb+1
+ irestr_type(nhpb)=1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ endif
+ else if (restr_type.eq.3) then
+ nhpb=nhpb+1
+ irestr_type(nhpb)=1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
+ endif
#ifdef MPI
if (.not.out1file .or. me.eq.king)
- & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#else
- write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ write (iout,'(a,3i5,f8.2,f10.1)') "+dist.restr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
#endif
enddo
enddo
- endif
enddo
+
+c print *,ndist_
+ write (iout,*) "Distance restraints as read from input"
do i=1,ndist_
- if (constr_dist.eq.11) then
- read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
- & ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
- fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
- else
- read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
- & ibecarb(i),forcon(nhpb+1)
- endif
- if (forcon(nhpb+1).gt.0.0d0) then
+ if (restr_type.eq.11) then
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(nhpb+1),
+ & dhpb1(nhpb+1),ibecarb(i),forcon(nhpb+1),fordepth(nhpb+1)
+c fordepth(nhpb+1)=fordepth(nhpb+1)/forcon(nhpb+1)
+ if (forcon(nhpb+1).le.0.0d0.or.fordepth(nhpb+1).le.0.0d0)cycle
+ nhpb=nhpb+1
+ irestr_type(nhpb)=11
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,4i5,2f8.2,2f10.5,i5)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
+ & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),irestr_type(nhpb)
+#else
+ write (iout,'(a,4i5,2f8.2,2f10.5,i5)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
+ & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),irestr_type(nhpb)
+#endif
+ if (ibecarb(nhpb).gt.0) then
+ ihpb(nhpb)=ihpb(nhpb)+nres
+ jhpb(nhpb)=jhpb(nhpb)+nres
+ endif
+ else if (constr_dist.eq.10) then
+c Cross-lonk Markov-like potential
+ call card_concat(controlcard)
+ call readi(controlcard,"ILINK",ihpb(nhpb+1),0)
+ call readi(controlcard,"JLINK",jhpb(nhpb+1),0)
+ ibecarb(nhpb+1)=0
+ if (index(controlcard,"BETA").gt.0) ibecarb(nhpb+1)=1
+ if (ihpb(nhpb+1).eq.0 .or. jhpb(nhpb+1).eq.0) cycle
+ if (index(controlcard,"ZL").gt.0) then
+ link_type=1
+ else if (index(controlcard,"ADH").gt.0) then
+ link_type=2
+ else if (index(controlcard,"PDH").gt.0) then
+ link_type=3
+ else if (index(controlcard,"DSS").gt.0) then
+ link_type=4
+ else
+ link_type=0
+ endif
+ call reada(controlcard,"AXLINK",dhpb(nhpb+1),
+ & xlink(1,link_type))
+ call reada(controlcard,"BXLINK",dhpb1(nhpb+1),
+ & xlink(2,link_type))
+ call reada(controlcard,"CXLINK",fordepth(nhpb+1),
+ & xlink(3,link_type))
+ call reada(controlcard,"SIGMA",forcon(nhpb+1),
+ & xlink(4,link_type))
+ call reada(controlcard,"SCORE",xlscore(nhpb+1),1.0d0)
+c read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),ibecarb(nhpb+1),
+c & dhpb(nhpb+1),dhpb1(nhpb+1),forcon(nhpb+1),fordepth(nhpb+1)
+ if (forcon(nhpb+1).le.0.0d0 .or.
+ & (dhpb(nhpb+1).eq.0 .and. dhpb1(nhpb+1).eq.0)) cycle
nhpb=nhpb+1
- if (ibecarb(i).gt.0) then
- ihpb(i)=ihpb(i)+nres
- jhpb(i)=jhpb(i)+nres
+ irestr_type(nhpb)=10
+ if (ibecarb(nhpb).gt.0) then
+ ihpb(nhpb)=ihpb(nhpb)+nres
+ jhpb(nhpb)=jhpb(nhpb)+nres
endif
- if (dhpb(nhpb).eq.0.0d0)
+#ifdef MPI
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
+ & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
+ & irestr_type(nhpb)
+#else
+ write (iout,'(a,4i5,2f8.2,3f10.5,i5)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
+ & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb),xlscore(nhpb),
+ & irestr_type(nhpb)
+#endif
+ else
+C print *,"in else"
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(nhpb+1),
+ & dhpb1(nhpb+1),ibecarb(nhpb+1),forcon(nhpb+1)
+ if (forcon(nhpb+1).gt.0.0d0) then
+ nhpb=nhpb+1
+ if (dhpb1(nhpb).eq.0.0d0) then
+ irestr_type(nhpb)=1
+ else
+ irestr_type(nhpb)=2
+ endif
+ if (ibecarb(nhpb).gt.0) then
+ ihpb(nhpb)=ihpb(nhpb)+nres
+ jhpb(nhpb)=jhpb(nhpb)+nres
+ endif
+ if (dhpb(nhpb).eq.0.0d0)
& dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
endif
- enddo
#ifdef MPI
- if (.not.out1file .or. me.eq.king) then
+ if (.not.out1file .or. me.eq.king)
+ & write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
+#else
+ write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
#endif
- do i=1,nhpb
- if (constr_dist.eq.11) then
- write (iout,'(a,3i5,2f8.2,i2,2f10.1)') "+dist.constr11 ",
- & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i),
- & fordepth(i)
- else
- write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
- & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
- endif
+ endif
+C read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),forcon(nhpb+1)
+C if (forcon(nhpb+1).gt.0.0d0) then
+C nhpb=nhpb+1
+C dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
enddo
- call flush(iout)
-#ifdef MPI
+
+ ENDDO ! next
+
+ fordepthmax=0.0d0
+ if (normalize) then
+ do i=nss+1,nhpb
+ if (irestr_type(i).eq.11.and.fordepth(i).gt.fordepthmax)
+ & fordepthmax=fordepth(i)
+ enddo
+ do i=nss+1,nhpb
+ if (irestr_type(i).eq.11) fordepth(i)=fordepth(i)/fordepthmax
+ enddo
endif
-#endif
return
end
c-------------------------------------------------------------------------------
projects / unres.git / commitdiff