X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Ftest.F;fp=source%2Funres%2Fsrc-HCD-5D%2Ftest.F;h=1ea11ab2bcd1f314ed85a89144fd3ab72981797b;hb=57038e4bdff4cc9534106b25bfbd4b9a844d47fd;hp=ac867d98121ceb66c15ffd33e7c0096b72b0d852;hpb=32caa3b64eb94b90fa9fd402b77263ea89efffa1;p=unres.git diff --git a/source/unres/src-HCD-5D/test.F b/source/unres/src-HCD-5D/test.F index ac867d9..1ea11ab 100644 --- a/source/unres/src-HCD-5D/test.F +++ b/source/unres/src-HCD-5D/test.F @@ -8,7 +8,7 @@ include 'COMMON.VAR' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' +c include 'COMMON.DISTFIT' include 'COMMON.SBRIDGE' include 'COMMON.CONTROL' include 'COMMON.FFIELD' @@ -129,7 +129,7 @@ c call write_pdb(999,'full min',etot) include 'COMMON.VAR' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' +c include 'COMMON.DISTFIT' include 'COMMON.SBRIDGE' include 'COMMON.CONTROL' include 'COMMON.FFIELD' @@ -324,7 +324,7 @@ c------------------------------------------ include 'COMMON.FFIELD' include 'COMMON.MINIM' c - include 'COMMON.DISTFIT' +c include 'COMMON.DISTFIT' integer if(20,maxres),nif,ifa(20) integer ibc(0:maxres,0:maxres),istrand(20) integer ibd(maxres),ifb(10,2),nifb,lifb(10),lifb0 @@ -1032,7 +1032,7 @@ c-------------------------------------------------------- include 'COMMON.FFIELD' include 'COMMON.MINIM' c - include 'COMMON.DISTFIT' +c include 'COMMON.DISTFIT' integer if(3,maxres),nif integer ibc(maxres,maxres),istrand(20) integer ibd(maxres),ifb(10,2),nifb,lifb(10),lifb0 @@ -1225,7 +1225,7 @@ c include 'COMMON.FFIELD' include 'COMMON.MINIM' c - include 'COMMON.DISTFIT' +c include 'COMMON.DISTFIT' integer if(2,2),ind integer iff(maxres) double precision time0,time1 @@ -1359,11 +1359,11 @@ c------------------------------------------------- include 'DIMENSIONS' include 'COMMON.CHAIN' include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' +c include 'COMMON.DISTFIT' - integer ncont,icont(2,maxres*maxres/2),isec(maxres,3) + integer ncont,icont(2,maxres*maxint_res),isec(maxres,3) logical lprint,not_done - real dcont(maxres*maxres/2),d + real dcont(maxres*maxint_res),d real rcomp /7.0/ real rbeta /5.2/ real ralfa /5.2/ @@ -1709,152 +1709,3 @@ c---------------------------------------------------------------------------- end c----------------------------------------------------------- - subroutine contact_cp2(var,var2,iff,ieval,in_pdb) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SBRIDGE' - include 'COMMON.FFIELD' - include 'COMMON.IOUNITS' - include 'COMMON.DISTFIT' - include 'COMMON.VAR' - include 'COMMON.CHAIN' - include 'COMMON.MINIM' - - character*50 linia - integer nf,ij(4) - double precision var(maxvar),var2(maxvar) - double precision time0,time1 - integer iff(maxres),ieval - double precision theta1(maxres),phi1(maxres),alph1(maxres), - & omeg1(maxres) - - - call var_to_geom(nvar,var) - call chainbuild - nhpb0=nhpb - ind=0 - do i=1,nres-3 - do j=i+3,nres - ind=ind+1 - if ( iff(i).eq.1.and.iff(j).eq.1 ) then - d0(ind)=DIST(i,j) - w(ind)=10.0 - nhpb=nhpb+1 - ihpb(nhpb)=i - jhpb(nhpb)=j - forcon(nhpb)=10.0 - dhpb(nhpb)=d0(ind) - else - w(ind)=0.0 - endif - enddo - enddo - call hpb_partition - - do i=1,nres - theta1(i)=theta(i) - phi1(i)=phi(i) - alph1(i)=alph(i) - omeg1(i)=omeg(i) - enddo - - call var_to_geom(nvar,var2) - - do i=1,nres - if ( iff(i).eq.1 ) then - theta(i)=theta1(i) - phi(i)=phi1(i) - alph(i)=alph1(i) - omeg(i)=omeg1(i) - endif - enddo - - call chainbuild -cd call write_pdb(3,'combined structure',0d0) -cd time0=MPI_WTIME() - - NX=NRES-3 - NY=((NRES-4)*(NRES-5))/2 - call distfit(.true.,200) - -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,a)') ' Time for distfit ',time1-time0,' sec' - - ipot0=ipot - maxmin0=maxmin - maxfun0=maxfun - wstrain0=wstrain - - ipot=6 - maxmin=2000 - maxfun=5000 - call geom_to_var(nvar,var) -cd time0=MPI_WTIME() - call minimize(etot,var,iretcode,nfun) - write(iout,*)'SUMSL return code is',iretcode,' eval SOFT',nfun - -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,f8.2,a)')' Time for soft min.',time1-time0, -cd & nfun/(time1-time0),' SOFT eval/s' - call var_to_geom(nvar,var) - call chainbuild - - - iwsk=0 - nf=0 - if (iff(1).eq.1) then - iwsk=1 - nf=nf+1 - ij(nf)=0 - endif - do i=2,nres - if ( iwsk.eq.0.and.iff(i-1).eq.0.and.iff(i).eq.1 ) then - iwsk=1 - nf=nf+1 - ij(nf)=i - endif - if ( iwsk.eq.1.and.iff(i-1).eq.1.and.iff(i).eq.0 ) then - iwsk=0 - nf=nf+1 - ij(nf)=i-1 - endif - enddo - if (iff(nres).eq.1) then - nf=nf+1 - ij(nf)=nres - endif - - -cd write(linia,'(a6,i3,a1,i3,a1,i3,a1,i3)') -cd & "select",ij(1),"-",ij(2), -cd & ",",ij(3),"-",ij(4) -cd call write_pdb(in_pdb,linia,etot) - - - ipot=ipot0 - maxmin=maxmin0 - maxfun=maxfun0 -cd time0=MPI_WTIME() - call minimize(etot,var,iretcode,nfun) -cd write(iout,*)'SUMSL DIST return code is',iretcode,' eval ',nfun - ieval=nfun - -cd time1=MPI_WTIME() -cd write (iout,'(a,f6.2,f8.2,a)')' Time for DIST min.',time1-time0, -cd & nfun/(time1-time0),' eval/s' -cd call var_to_geom(nvar,var) -cd call chainbuild -cd call write_pdb(6,'dist structure',etot) - - - nhpb= nhpb0 - link_start=1 - link_end=nhpb - wstrain=wstrain0 - - return - end -c-----------------------------------------------------------