X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fio_clust.F90;h=6caef1c5a89a64afcf3e321aa3d60d6fdc0aa2dd;hb=b08f823f78b13ba05149e7f3275306de581de1dd;hp=1e24794a1847ef7d96ea17f2540b8c68e33e6c37;hpb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;p=unres4.git diff --git a/source/cluster/io_clust.F90 b/source/cluster/io_clust.F90 index 1e24794..6caef1c 100644 --- a/source/cluster/io_clust.F90 +++ b/source/cluster/io_clust.F90 @@ -887,9 +887,10 @@ jjj=jjj+1 chalen=int((nct-nnt+2)/symetr) call int_from_cart1(.false.) - do j=nnt+1,nct + do j=nnt+1,nct-1 mnum=molnum(j) - if (mnum.eq.5) cycle + write (iout,*) "Check atom",j + if (mnum.ne.1) cycle if (itype(j,mnum).eq.ntyp1_molec(mnum)) cycle if (itype(j+1,molnum(j+1)).eq.ntyp1_molec(molnum(j+1))) cycle @@ -919,7 +920,7 @@ do j=nnt,nct mnum=molnum(j) itj=itype(j,mnum) - if (mnum.eq.5) cycle + if (mnum.ne.1) cycle if (itype(j,1).ne.10 .and. (itype(j,mnum).ne.ntyp1_molec(mnum)) & .and. (vbld(nres+j)-dsc(iabs(itj))) & .gt.2.0d0) then @@ -1257,7 +1258,7 @@ use control_data, only: titel,outpdb,outmol2,refstr,pdbref,& iscode,symetr,punch_dist,print_dist,nstart,nend,& caonly,iopt,efree,lprint_cart,lprint_int,rlamb_ele,& - r_cut_ele + r_cut_ele,nclust,tor_mode,scelemode ! implicit none ! include 'DIMENSIONS' ! include 'sizesclu.dat' @@ -1281,12 +1282,13 @@ call card_concat(controlcard,.true.) call readi(controlcard,'NRES',nres_molec(1),0) - call readi(controlcard,"NRES_NUCL",nres_molec(2),0) - call readi(controlcard,"NRES_CAT",nres_molec(5),0) + call readi(controlcard,'NRES_NUCL',nres_molec(2),0) + call readi(controlcard,'NRES_CAT',nres_molec(5),0) nres=0 do i=1,5 nres=nres_molec(i)+nres enddo + print *,"TU",nres_molec(:) ! call alloc_clust_arrays allocate(rcutoff(max_cut+1)) !(max_cut+1) @@ -1314,7 +1316,13 @@ call reada(controlcard,'BOXX',boxxsize,100.0d0) call reada(controlcard,'BOXY',boxysize,100.0d0) call reada(controlcard,'BOXZ',boxzsize,100.0d0) + call readi(controlcard,'NCLUST',nclust,5) ! ions=index(controlcard,"IONS").gt.0 + call readi(controlcard,"SCELEMODE",scelemode,0) + print *,"SCELE",scelemode + 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,"R_CUT_ELE",r_cut_ele,15.0d0) call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0) write(iout,*) "R_CUT_ELE=",r_cut_ele @@ -1441,8 +1449,28 @@ call reada(weightcard,'WCATPROT',wcatprot,0.0d0) call reada(weightcard,'TEMP0',temp0,300.0d0) !!! el if (index(weightcard,'SOFT').gt.0) ipot=6 + call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,0.0D0) + call reada(weightcard,'WELPP',welpp,0.0d0) + call reada(weightcard,'WVDWPSB',wvdwpsb,0.0d0) + call reada(weightcard,'WELPSB',welpsb,0.0D0) + call reada(weightcard,'WVDWSB',wvdwsb,0.0d0) + call reada(weightcard,'WELSB',welsb,0.0D0) + call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0) + call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0) + call reada(weightcard,'WSBLOC',wsbloc,0.0D0) + call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0) +! print *,"KUR..",wtor_nucl + call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0) + call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0) + call reada(weightcard,'WCORR3_NUC',wcorr3_nucl,0.0D0) ! 12/1/95 Added weight for the multi-body term WCORR call reada(weightcard,'WCORRH',wcorr,1.0D0) + call reada(weightcard,'WSCBASE',wscbase,0.0D0) + call reada(weightcard,'WPEPBASE',wpepbase,1.0d0) + call reada(weightcard,'WSCPHO',wscpho,0.0d0) + call reada(weightcard,'WPEPPHO',wpeppho,0.0d0) + + if (wcorr4.gt.0.0d0) wcorr=wcorr4 weights(1)=wsc weights(2)=wscp @@ -1464,6 +1492,26 @@ weights(18)=scal14 !el weights(19)=wsccor !!!!!!!!!!!!!!!! weights(21)=wsccor + weights(26)=wvdwpp_nucl + weights(27)=welpp + weights(28)=wvdwpsb + weights(29)=welpsb + weights(30)=wvdwsb + weights(31)=welsb + weights(32)=wbond_nucl + weights(33)=wang_nucl + weights(34)=wsbloc + weights(35)=wtor_nucl + weights(36)=wtor_d_nucl + weights(37)=wcorr_nucl + weights(38)=wcorr3_nucl + weights(41)=wcatcat + weights(42)=wcatprot + weights(46)=wscbase + weights(47)=wscpho + weights(48)=wpeppho + + write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,& wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wturn3,& wturn4,wturn6,wsccor @@ -1518,6 +1566,7 @@ else read (inp,'(20(1x,a3))') (sequence(i),i=1,nres) endif + print *,nres_molec(:),nres ! Convert sequence to numeric code do i=1,nres_molec(1) mnum=1 @@ -1527,7 +1576,9 @@ do i=nres_molec(1)+1,nres_molec(1)+nres_molec(2) mnum=2 molnum(i)=2 + write (iout,*),i,sequence(i) itype(i,mnum)=rescode(i,sequence(i),iscode,mnum) + enddo do i=nres_molec(1)+nres_molec(2)+1,nres_molec(1)+nres_molec(2)+nres_molec(5) mnum=5 @@ -1722,6 +1773,8 @@ write(iout,*)"po setup var" open (isidep1,file=sidepname,status="old") call getenv('SCCORPAR',sccorname) open (isccor,file=sccorname,status="old") + call getenv('BONDPAR_NUCL',bondname_nucl) + open (ibond_nucl,file=bondname_nucl,status='old') call getenv('THETPAR_NUCL',thetname_nucl) open (ithep_nucl,file=thetname_nucl,status='old') call getenv('ROTPAR_NUCL',rotname_nucl) @@ -1756,6 +1809,9 @@ write(iout,*)"po setup var" ! call getenv('SCPPAR',scpname) open (iscpp,file=scpname,status='old') + call getenv('SCPPAR_NUCL',scpname_nucl) + open (iscpp_nucl,file=scpname_nucl,status='old') + #endif return end subroutine openunits