double precision tole /1.0d-1/
integer i,itj,ii,iii,j,k,l,licz
integer ir,ib,ipar,iparm
- integer iscor,islice
+ integer iscor,islice,scount_buff(0:99)
real*4 csingle(3,maxres2)
double precision energ
double precision temp
iii=0
ii=0
errmsg_count=0
- write (iout,*) "enecalc: nparmset ",nparmset
+c write (iout,*) "enecalc: nparmset ",nparmset
+c write (iout,*) "enecalc: tormode ",tor_mode
#ifdef MPI
do iparm=1,nParmSet
do ib=1,nT_h(iparm)
enddo
enddo
enddo
+ write (iout,*) "indstart(me1),indend(me1)"
+ &,indstart(me1),indend(me1)
do i=indstart(me1),indend(me1)
#else
do iparm=1,nParmSet
enddo
do i=1,ntot
#endif
+
read(ientout,rec=i,err=101)
& ((csingle(l,k),l=1,3),k=1,nres),
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
& wtor_d,wsccor,wbond
#endif
+C write (iout,*) "tuz przed energia"
call etotal(energia(0),fT)
+C write (iout,*) "tuz za energia"
+#define DEBUG
#ifdef DEBUG
- write (iout,*) "Conformation",i
- write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
- write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
+c write (iout,*) "Conformation",i
+c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+c & ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
- write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
- write (iout,*) "ftors",ftors
- call briefout(i,energia(0))
- temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
- write (iout,*) "temp", temp
- call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
+c write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
+c write (iout,*) "ftors(1)",ftors(1)
+c call briefout(i,energia(0))
+c temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
+c write (iout,*) "temp", temp
+c call pdbout(i,temp,energia(0),energia(0),0.0d0,0.0d0)
#endif
+#undef DEBUG
if (energia(0).ge.1.0d20) then
write (iout,*) "NaNs detected in some of the energy",
& " components for conformation",ii+1
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+ write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres),
+ & ((c(l,k+nres),l=1,3),k=nnt,nct)
+c call intout
+ call pdbout(indstart(me1)+iii,
+ & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
+ &energia(0),eini,0.0d0,0.0d0)
+ call enerprint(energia(0),fT)
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
endif
endif
endif
+C write (iout,*) "Czy tu dochodze"
potE(iii+1,iparm)=energia(0)
- do k=1,21
+ do k=1,22
enetb(k,iii+1,iparm)=energia(k)
enddo
#ifdef DEBUG
& ((csingle(l,k+nres),l=1,3),k=nnt,nct),
& nss,(ihpb(k),jhpb(k),k=1,nss),
& potE(iii,ipar),efree,rmsdev,(q(k,iii),k=1,nQ),iR,ib,ipar
+ write (iout,*) "q",(q(k,iii),k=1,nQ)," rms",q(nQ+1,iii)
c write (iout,'(2i5,2e15.5)') ii,iii,potE(iii,ipar),efree
#ifdef MPI
if (separate_parset) then
121 continue
enddo
#ifdef MPI
- scount(me)=iii
- write (iout,*) "Me",me," scount",scount(me)
+ scount_buff(me)=iii
+ write (iout,*) "Me",me," scount_buff",scount_buff(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
- call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
+c call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1,
+c & MPI_INTEGER, WHAM_COMM, IERROR)
+ call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
+
indstart(0)=1
indend(0)=scount(0)
do i=1, Nprocs-1
include "COMMON.ENERGIES"
include "COMMON.COMPAR"
include "COMMON.PROT"
+ include "COMMON.CONTACTS1"
character*64 nazwa
character*80 bxname,cxname
character*64 bprotfile_temp
double precision energ
integer ilen,iroof
external ilen,iroof
- integer ir,ib,iparm
+ integer ir,ib,iparm, scount_buff(0:99)
+ integer isecstr(maxres)
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
write (iout,*) "bprotfile_temp ",bprotfile_temp
iscore=0
c write (iout,*) "Calling conf_compar",i
c call flush(iout)
+ anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
if (indpdb.gt.0) then
call conf_compar(i,.false.,.true.)
+c else
+c call elecont(.false.,ncont,icont,nnt,nct)
+c call secondary2(.false.,.false.,ncont,icont,isecstr)
endif
c write (iout,*) "Exit conf_compar",i
c call flush(iout)
c call flush(iout)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- call xdrfint_(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
- call xdrfint(ixdrf, ihpb(j), iret)
- call xdrfint(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)
include "COMMON.CONTROL"
include "COMMON.TORCNSTR"
integer j,k,l,ii,itj,iprint
- if (.not.check_conf) then
- conf_check=.true.
- return
- endif
+c if (.not.check_conf) then
+c conf_check=.true.
+c return
+c endif
call int_from_cart1(.false.)
do j=nnt+1,nct
- if (itype(j-1).ne.21 .and. itype(j).ne.21 .and.
- & (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
+ if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and.
+ & (vbld(j).lt.2.0d0 .or. vbld(j).gt.6.5d0)) then
if (iprint.gt.0)
& write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
& " for conformation",ii
enddo
do j=nnt,nct
itj=itype(j)
- if (itype(j).ne.10 .and.itype(j).ne.21 .and.
- & (vbld(nres+j)-dsc(itj)).gt.2.0d0) then
+ if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and.
+ & (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
if (iprint.gt.0)
& write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),
& " for conformation",ii
projects / unres.git / blobdiff