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
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+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"
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)
endif
call int_from_cart1(.false.)
do j=nnt+1,nct
- if (itype(j-1).ne.21 .and. itype(j).ne.21 .and.
+ if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and.
& (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
if (iprint.gt.0)
& write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
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