From d4479dd2119d03a168ef9526875205081c53e5a9 Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Fri, 31 Aug 2012 10:51:26 -0400 Subject: [PATCH] Zmina 21 na ntyp1 w wham src i src-M --- source/wham/src-M/enecalc1.F | 4 +-- source/wham/src-M/energy_p_new.F | 64 +++++++++++++++++++------------------- source/wham/src-M/geomout.F | 10 +++--- source/wham/src-M/molread_zs.F | 8 ++--- source/wham/src-M/promienie.f | 2 +- source/wham/src-M/readpdb.f | 18 +++++------ source/wham/src-M/rmscalc.f | 2 +- source/wham/src/energy_p_new.F | 12 +++---- source/wham/src/molread_zs.F | 8 ++--- source/wham/src/promienie.f | 2 +- 10 files changed, 65 insertions(+), 65 deletions(-) diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F index b4de54c..a7db9bf 100644 --- a/source/wham/src-M/enecalc1.F +++ b/source/wham/src-M/enecalc1.F @@ -717,7 +717,7 @@ c------------------------------------------------------------------------------ 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), @@ -742,7 +742,7 @@ c------------------------------------------------------------------------------ enddo do j=nnt,nct itj=itype(j) - if (itype(j).ne.10 .and.itype(j).ne.21 .and. + 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), diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 751f59b..8231183 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -369,7 +369,7 @@ cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon evdw_t=0.0d0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -384,7 +384,7 @@ cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), cd & 'iend=',iend(i,iint) do j=istart(i,iint),iend(i,iint) itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@ -542,7 +542,7 @@ c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon evdw_t=0.0d0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -553,7 +553,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@ -655,7 +655,7 @@ c endif ind=0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -671,7 +671,7 @@ C do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle dscj_inv=vbld_inv(j+nres) chi1=chi(itypi,itypj) chi2=chi(itypj,itypi) @@ -793,7 +793,7 @@ c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -809,7 +809,7 @@ C do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj) @@ -943,7 +943,7 @@ c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e itypi=iabs(itype(i)) - if (itypi.eq.21) cycle + if (itypi.eq.ntyp1) cycle itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) @@ -959,7 +959,7 @@ C do j=istart(i,iint),iend(i,iint) ind=ind+1 itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) r0ij=r0(itypi,itypj) @@ -1853,7 +1853,7 @@ cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e gcorr_loc(i)=0.0d0 enddo do i=iatel_s,iatel_e - if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle if (itel(i).eq.0) goto 1215 dxi=dc(1,i) dyi=dc(2,i) @@ -1867,7 +1867,7 @@ cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e num_conti=0 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) do j=ielstart(i),ielend(i) - if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle + if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle if (itel(j).eq.0) goto 1216 ind=ind+1 iteli=itel(i) @@ -2603,7 +2603,7 @@ C Cartesian derivatives & +0.5d0*(pizda(1,1)+pizda(2,2)) enddo endif - else if (j.eq.i+3 .and. itype(i+2).ne.21) then + else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C Fourth-order contributions @@ -2804,7 +2804,7 @@ cd print '(a)','Enter ESCP' c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e, c & ' scal14',scal14 do i=iatscp_s,iatscp_e - if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle iteli=itel(i) c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i), c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) @@ -2817,7 +2817,7 @@ c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) do j=iscpstart(i,iint),iscpend(i,iint) itypj=iabs(itype(j)) - if (itypj.eq.21) cycle + if (itypj.eq.ntyp1) cycle C Uncomment following three lines for SC-p interactions c xj=c(1,nres+j)-xi c yj=c(2,nres+j)-yi @@ -3077,7 +3077,7 @@ c estr1=0.0d0 write (iout,*) "distchainmax",distchainmax do i=nnt+1,nct - if (itype(i-1).eq.21 .or. itype(i).eq.21) then + if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax) do j=1,3 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax) @@ -3102,7 +3102,7 @@ c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c do i=nnt,nct iti=iabs(itype(i)) - if (iti.ne.10 .and. iti.ne.21) then + if (iti.ne.10 .and. iti.ne.ntyp1) then nbi=nbondterm(iti) if (nbi.eq.1) then diff=vbld(i+nres)-vbldsc0(1,iti) @@ -3178,7 +3178,7 @@ c write (iout,*) "nres",nres c write (*,'(a,i2)') 'EBEND ICG=',icg c write (iout,*) ithet_start,ithet_end do i=ithet_start,ithet_end - if (itype(i-1).eq.21) cycle + if (itype(i-1).eq.ntyp1) cycle C Zero the energy function and its derivative at 0 or pi. call splinthet(theta(i),0.5d0*delta,ss,ssd) it=itype(i-1) @@ -3195,7 +3195,7 @@ C Zero the energy function and its derivative at 0 or pi. ichir22=isign(1,itype(i)) endif - if (i.gt.3 .and. itype(i-2).ne.21) then + if (i.gt.3 .and. itype(i-2).ne.ntyp1) then #ifdef OSF phii=phi(i) icrc=0 @@ -3210,7 +3210,7 @@ C Zero the energy function and its derivative at 0 or pi. y(1)=0.0D0 y(2)=0.0D0 endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) icrc=0 @@ -3425,7 +3425,7 @@ C etheta=0.0D0 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) do i=ithet_start,ithet_end - if (itype(i-1).eq.21) cycle + if (itype(i-1).eq.ntyp1) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -3435,7 +3435,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3 .and. itype(i-2).ne.21) then + if (i.gt.3 .and. itype(i-2).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -3455,7 +3455,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) sinph1(k)=0.0d0 enddo endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -3616,7 +3616,7 @@ C ALPHA and OMEGA. c write (iout,'(a)') 'ESC' do i=loc_start,loc_end it=itype(i) - if (it.eq.21) cycle + if (it.eq.ntyp1) cycle if (it.eq.10) goto 1 nlobit=nlob(iabs(it)) c print *,'i=',i,' it=',it,' nlobit=',nlobit @@ -3909,7 +3909,7 @@ C delta=0.02d0*pi escloc=0.0D0 do i=loc_start,loc_end - if (itype(i).eq.21) cycle + if (itype(i).eq.ntyp1) cycle costtab(i+1) =dcos(theta(i+1)) sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) @@ -4300,8 +4300,8 @@ C Set lprn=.true. for debugging c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) @@ -4385,8 +4385,8 @@ C Set lprn=.true. for debugging c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1) cycle if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215 if (iabs(itype(i)).eq.20) then iblock=2 @@ -4486,8 +4486,8 @@ C Set lprn=.true. for debugging c lprn=.true. etors_d=0.0D0 do i=iphi_start,iphi_end-1 - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) & goto 1215 itori=itortyp(itype(i-2)) @@ -4569,7 +4569,7 @@ c lprn=.true. c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle esccor_ii=0.0D0 itori=iabs(itype(i-2)) itori1=iabs(itype(i-1)) diff --git a/source/wham/src-M/geomout.F b/source/wham/src-M/geomout.F index 941810f..0f729e4 100644 --- a/source/wham/src-M/geomout.F +++ b/source/wham/src-M/geomout.F @@ -22,7 +22,7 @@ ires=0 do i=nnt,nct iti=itype(i) - if (iti.eq.21) then + if (iti.eq.ntyp1) then ichain=ichain+1 ires=0 write (ipdb,'(a)') 'TER' @@ -41,12 +41,12 @@ enddo write (ipdb,'(a)') 'TER' do i=nnt,nct-1 - if (itype(i).eq.21) cycle - if (itype(i).eq.10 .and. itype(i+1).ne.21) then + if (itype(i).eq.ntyp1) cycle + if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then write (ipdb,30) ica(i),ica(i+1) - else if (itype(i).ne.10 .and. itype(i+1).ne.21) then + else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then write (ipdb,30) ica(i),ica(i+1),ica(i)+1 - else if (itype(i).ne.10 .and. itype(i+1).eq.21) then + else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then write (ipdb,30) ica(i),ica(i)+1 endif enddo diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F index dc71f06..48ce189 100644 --- a/source/wham/src-M/molread_zs.F +++ b/source/wham/src-M/molread_zs.F @@ -52,9 +52,9 @@ C Convert sequence to numeric code write (iout,'(20i4)') (itype(i),i=1,nres) do i=1,nres-1 #ifdef PROCOR - if (itype(i).eq.21 .or. itype(i+1).eq.21) then + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then #else - if (itype(i).eq.21) then + if (itype(i).eq.ntyp1) then #endif itel(i)=0 #ifdef PROCOR @@ -91,8 +91,8 @@ C Convert sequence to numeric code nnt=1 nct=nres - if (itype(1).eq.21) nnt=2 - if (itype(nres).eq.21) nct=nct-1 + if (itype(1).eq.ntyp1) nnt=2 + if (itype(nres).eq.ntyp1) nct=nct-1 write(iout,*) 'NNT=',NNT,' NCT=',NCT call setup_var call init_int_table diff --git a/source/wham/src-M/promienie.f b/source/wham/src-M/promienie.f index 12a2e80..c2d8732 100644 --- a/source/wham/src-M/promienie.f +++ b/source/wham/src-M/promienie.f @@ -36,7 +36,7 @@ enddo close (isidep1) do i=1,ntyp1 - if (i.eq.10 .or. i.eq.21) then + if (i.eq.10 .or. i.eq.ntyp1) then dsc_inv(i)=0.0d0 else dsc_inv(i)=1.0d0/dsc(i) diff --git a/source/wham/src-M/readpdb.f b/source/wham/src-M/readpdb.f index 93c9cbe..bf2f204 100644 --- a/source/wham/src-M/readpdb.f +++ b/source/wham/src-M/readpdb.f @@ -27,7 +27,7 @@ C geometry. else if (card(:3).eq.'TER') then C End current chain ires_old=ires+1 - itype(ires_old)=21 + itype(ires_old)=ntyp1 ibeg=2 c write (iout,*) "Chain ended",ires,ishift,ires_old call sccenter(ires,iii,sccor) @@ -48,7 +48,7 @@ c write (iout,'(a80)') card ishift=ires-1 if (res.ne.'GLY' .and. res.ne. 'ACE') then ishift=ishift-1 - itype(1)=21 + itype(1)=ntyp1 endif c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift ibeg=0 @@ -85,7 +85,7 @@ C system nres=ires do i=2,nres-1 c write (iout,*) i,itype(i) - if (itype(i).eq.21) then + if (itype(i).eq.ntyp1) then c write (iout,*) "dummy",i,itype(i) do j=1,3 c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2 @@ -100,7 +100,7 @@ C Calculate the CM of the last side chain. nstart_sup=1 if (itype(nres).ne.10) then nres=nres+1 - itype(nres)=21 + itype(nres)=ntyp1 do j=1,3 dcj=c(j,nres-2)-c(j,nres-3) c(j,nres)=c(j,nres-1)+dcj @@ -116,7 +116,7 @@ C Calculate the CM of the last side chain. c(j,nres+1)=c(j,1) c(j,2*nres)=c(j,nres) enddo - if (itype(1).eq.21) then + if (itype(1).eq.ntyp1) then nsup=nsup-1 nstart_sup=2 do j=1,3 @@ -163,7 +163,7 @@ C Splits to single chain if occurs lll=lll+1 cc write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) if (i.gt.1) then - if (itype(i-1).eq.21) then + if (itype(i-1).eq.ntyp1) then chain_length=lll-1 kkk=kkk+1 c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3) @@ -281,7 +281,7 @@ c--------------------------------------------------------------------------- do i=2,nres iti=itype(i) write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1) - if (itype(i-1).ne.21 .and. itype(i).ne.21 .and. + if (itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1 .and. & (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then write (iout,'(a,i4)') 'Bad Cartesians for residue',i stop @@ -289,12 +289,12 @@ c--------------------------------------------------------------------------- theta(i+1)=alpha(i-1,i,i+1) if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) enddo - if (itype(1).eq.21) then + if (itype(1).eq.ntyp1) then do j=1,3 c(j,1)=c(j,2)+(c(j,3)-c(j,4)) enddo endif - if (itype(nres).eq.21) then + if (itype(nres).eq.ntyp1) then do j=1,3 c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3)) enddo diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f index 826167f..eecf900 100644 --- a/source/wham/src-M/rmscalc.f +++ b/source/wham/src-M/rmscalc.f @@ -161,7 +161,7 @@ c------------------------------------------------------------------------- do kkk=1,nperm nnsup=0 do i=1,nres - if (itype(i).ne.21) then + if (itype(i).ne.ntyp1) then nnsup=nnsup+1 do j=1,3 cc(j,nnsup)=c(j,i) diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index fe9f889..49ecf61 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -4597,14 +4597,14 @@ c 2 = Ca...Ca...Ca...SC c 3 = SC...Ca...Ca...SCi gloci=0.0D0 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. - & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. - & (itype(i-1).eq.21))) + & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or. + & (itype(i-1).eq.ntyp1))) & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) - & .or.(itype(i-2).eq.21))) + & .or.(itype(i-2).eq.ntyp1))) & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. - & (itype(i-1).eq.21)))) cycle - if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle - if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21)) + & (itype(i-1).eq.ntyp1)))) cycle + if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle + if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1)) & cycle do j=1,nterm_sccor(isccori,isccori1) v1ij=v1sccor(j,intertyp,isccori,isccori1) diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F index 49ff15c..2726f17 100644 --- a/source/wham/src/molread_zs.F +++ b/source/wham/src/molread_zs.F @@ -52,9 +52,9 @@ C Convert sequence to numeric code write (iout,'(20i4)') (itype(i),i=1,nres) do i=1,nres-1 #ifdef PROCOR - if (itype(i).eq.21 .or. itype(i+1).eq.21) then + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then #else - if (itype(i).eq.21) then + if (itype(i).eq.ntyp1) then #endif itel(i)=0 #ifdef PROCOR @@ -91,8 +91,8 @@ C Convert sequence to numeric code nnt=1 nct=nres - if (itype(1).eq.21) nnt=2 - if (itype(nres).eq.21) nct=nct-1 + if (itype(1).eq.ntyp1) nnt=2 + if (itype(nres).eq.ntyp1) nct=nct-1 write(iout,*) 'NNT=',NNT,' NCT=',NCT c Read distance restraints if (constr_dist.gt.0) then diff --git a/source/wham/src/promienie.f b/source/wham/src/promienie.f index 12a2e80..c2d8732 100644 --- a/source/wham/src/promienie.f +++ b/source/wham/src/promienie.f @@ -36,7 +36,7 @@ enddo close (isidep1) do i=1,ntyp1 - if (i.eq.10 .or. i.eq.21) then + if (i.eq.10 .or. i.eq.ntyp1) then dsc_inv(i)=0.0d0 else dsc_inv(i)=1.0d0/dsc(i) -- 1.7.9.5