include "COMMON.FREE"
include "COMMON.CONTROL"
include "COMMON.ENERGIES"
+ include "COMMON.SPLITELE"
+ include "COMMON.SBRIDGE"
+ include "COMMON.SHIELD"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
character*16 ucase
character*16 key
external ucase
-
+ double precision pi
call card_concat(controlcard,.true.)
call readi(controlcard,"N_ENE",n_ene,max_ene)
if (n_ene.gt.max_ene) then
hamil_rep=index(controlcard,"HAMIL_REP").gt.0
write (iout,*) "Number of energy parameter sets",nparmset
call multreadi(controlcard,"ISAMPL",isampl,nparmset,1)
+ do i=1,nparmset
+ if (isampl(i).eq.0) then
+ write (iout,*) "ERROR: isampl is 0 for parmset",i
+ call flush(iout)
+ stop
+ endif
+ enddo
write (iout,*) "MaxSlice",MaxSlice
call readi(controlcard,"NSLICE",nslice,1)
call flush(iout)
return1
endif
indpdb=0
+ energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
+ rmsrgymap = (index(controlcard,'RMSRGYMAP').gt.0)
if (index(controlcard,"CLASSIFY").gt.0) indpdb=1
call reada(controlcard,"DELTA",delta,1.0d-2)
call readi(controlcard,"EINICHECK",einicheck,2)
call reada(controlcard,"DELTRGY",deltrgy,5.0d-2)
call readi(controlcard,"RESCALE",rescale_mode,1)
check_conf=index(controlcard,"NO_CHECK_CONF").eq.0
+ call readi(controlcard,'TORMODE',tor_mode,0)
+C if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
+ write(iout,*) "torsional and valence angle mode",tor_mode
call reada(controlcard,'DISTCHAINMAX',distchainmax,50.0d0)
+ call reada(controlcard,'BOXX',boxxsize,100.0d0)
+ call reada(controlcard,'BOXY',boxysize,100.0d0)
+ call reada(controlcard,'BOXZ',boxzsize,100.0d0)
+c Cutoff range for interactions
+ call reada(controlcard,"R_CUT",r_cut,15.0d0)
+ call reada(controlcard,"LAMBDA",rlamb,0.3d0)
+ call reada(controlcard,"LIPTHICK",lipthick,0.0d0)
+ call reada(controlcard,"LIPAQBUF",lipbufthick,0.0d0)
+ if (lipthick.gt.0.0d0) then
+ bordliptop=(boxzsize+lipthick)/2.0
+ bordlipbot=bordliptop-lipthick
+C endif
+ if ((bordliptop.gt.boxzsize).or.(bordlipbot.lt.0.0))
+ & write(iout,*) "WARNING WRONG SIZE OF LIPIDIC PHASE"
+ buflipbot=bordlipbot+lipbufthick
+ bufliptop=bordliptop-lipbufthick
+ if ((lipbufthick*2.0d0).gt.lipthick)
+ &write(iout,*) "WARNING WRONG SIZE OF LIP AQ BUF"
+ endif
+ write(iout,*) "bordliptop=",bordliptop
+ write(iout,*) "bordlipbot=",bordlipbot
+ write(iout,*) "bufliptop=",bufliptop
+ write(iout,*) "buflipbot=",buflipbot
call readi(controlcard,'SYM',symetr,1)
write (iout,*) "DISTCHAINMAX",distchainmax
write (iout,*) "delta",delta
zscfile=index(controlcard,"ZSCFILE").gt.0
with_dihed_constr = index(controlcard,"WITH_DIHED_CONSTR").gt.0
write (iout,*) "with_dihed_constr ",with_dihed_constr
+ with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0
+ write (iout,*) "with_theta_constr ",with_theta_constr
+ call readi(controlcard,'SHIELD',shield_mode,0)
+ write(iout,*) "shield_mode",shield_mode
+C endif
+ call readi(controlcard,'TORMODE',tor_mode,0)
+ write(iout,*) "torsional and valence angle mode",tor_mode
+ if (shield_mode.gt.0) then
+ pi=3.141592d0
+C VSolvSphere the volume of solving sphere
+C print *,pi,"pi"
+C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
+C there will be no distinction between proline peptide group and normal peptide
+C group in case of shielding parameters
+ VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+ write (iout,*) VSolvSphere,VSolvSphere_div
+C long axis of side chain
+C do i=1,ntyp
+C long_r_sidechain(i)=vbldsc0(1,i)
+C short_r_sidechain(i)=sigma0(i)
+C enddo
+ buff_shield=1.0d0
+ endif
+
call readi(controlcard,'CONSTR_DIST',constr_dist,0)
+ dyn_ss=index(controlcard,"DYN_SS").gt.0
+ adaptive = index(controlcard,"ADAPTIVE").gt.0
return
end
c------------------------------------------------------------------------------
external ilen,iroof
double precision rmsdev,energia(0:max_ene),efree,eini,temp
double precision prop(maxQ)
- integer ntot_all(maxslice,0:maxprocs-1)
+ integer ntot_all(maxslice,0:maxprocs-1), maxslice_buff
integer iparm,ib,iib,ir,nprop,nthr,npars
double precision etot,time
integer ixdrf,iret
#ifdef MPI
c Check if everyone has the same number of conformations
- call MPI_Allgather(stot(1),maxslice,MPI_INTEGER,
+
+c call MPI_ALLgather(MPI_IN_PLACE,stot(1),MPI_DATATYPE_NULL,
+c & ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
+
+ maxslice_buff=maxslice
+
+ call MPI_Allgather(stot(1),maxslice_buff,MPI_INTEGER,
& ntot_all(1,0),maxslice,MPI_INTEGER,MPI_Comm_World,IERROR)
lerr=.false.
do i=0,nprocs-1
iroof = ii
return
end
+c-------------------------------------------------------------------------------
+ subroutine read_dist_constr
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SBRIDGE'
+ integer ifrag_(2,100),ipair_(2,100)
+ double precision wfrag_(100),wpair_(100)
+ character*500 controlcard
+ logical normalize
+ print *, "WCHODZE"
+ write (iout,*) "Calling read_dist_constr"
+c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
+c call flush(iout)
+ call card_concat(controlcard,.true.)
+ 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)
+ 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
+c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
+c write (iout,*) "IFRAG"
+c do i=1,nfrag_
+c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
+c enddo
+c write (iout,*) "IPAIR"
+c do i=1,npair_
+c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
+c enddo
+ call flush(iout)
+ 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
+ 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
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ else if (constr_dist.eq.2) then
+ if (ddjk.le.dist_cut) then
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)
+ endif
+ else
+ nhpb=nhpb+1
+ ihpb(nhpb)=j
+ jhpb(nhpb)=k
+ dhpb(nhpb)=ddjk
+ forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
+ endif
+ write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+ enddo
+ enddo
+ endif
+ enddo
+ do i=1,npair_
+ if (wpair_(i).gt.0.0d0) then
+ ii = ipair_(1,i)
+ jj = ipair_(2,i)
+ if (ii.gt.jj) then
+ itemp=ii
+ ii=jj
+ jj=itemp
+ 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)
+ write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
+ enddo
+ enddo
+ endif
+ enddo
+ 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)
+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
+ write (iout,'(a,4i5,2f8.2,2f10.5)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(nhpb),dhpb(nhpb),
+ & dhpb1(nhpb),forcon(nhpb),fordepth(nhpb)
+ if (ibecarb(i).gt.0) then
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ endif
+ else
+C print *,"in else"
+ read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
+ & ibecarb(i),forcon(nhpb+1)
+ if (forcon(nhpb+1).gt.0.0d0) then
+ nhpb=nhpb+1
+ if (ibecarb(i).gt.0) then
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ endif
+ if (dhpb(nhpb).eq.0.0d0)
+ & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ endif
+ write (iout,'(a,4i5,f8.2,f10.1)') "+dist.restr ",
+ & nhpb,ihpb(nhpb),jhpb(nhpb),ibecarb(i),dhpb(nhpb),forcon(nhpb)
+ 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
+ if (constr_dist.eq.11 .and. normalize) then
+ fordepthmax=fordepth(1)
+ do i=2,nhpb
+ if (fordepth(i).gt.fordepthmax) fordepthmax=fordepth(i)
+ enddo
+ do i=1,nhpb
+ fordepth(i)=fordepth(i)/fordepthmax
+ enddo
+ write (iout,'(/a/4a5,2a8,2a10)')
+ & "Normalized Lorenzian-like distance restraints",
+ & " Nr"," res1"," res2"," beta"," d1"," d2"," k"," V"
+ do i=1,nhpb
+ write (iout,'(4i5,2f8.2,2f10.5)')i,ihpb(i),jhpb(i),ibecarb(i),
+ & dhpb(i),dhpb1(i),forcon(i),fordepth(i)
+ enddo
+ endif
+ write (iout,*)
+ call hpb_partition
+ call flush(iout)
+ return
+ end
projects / unres.git / blobdiff