From: Dawid Jagiela Date: Wed, 24 Jun 2015 10:00:29 +0000 (+0200) Subject: Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=66422e8f3c21c5d4ab7fa06d48402322a98a3031;hp=0c20bbe29a64f1da8b164d0a4949820511522a2a;p=unres.git Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel --- diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 05f78fe..642cd29 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -769,6 +769,7 @@ C common /srutu/icall integer icant external icant + logical energy_dec /.true./ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 diff --git a/source/cluster/wham/src-M/probabl.F b/source/cluster/wham/src-M/probabl.F index 543422a..0c45402 100644 --- a/source/cluster/wham/src-M/probabl.F +++ b/source/cluster/wham/src-M/probabl.F @@ -263,12 +263,12 @@ c write (iout,*) i,fdimless(i) WRITE (iout,*) "Wchodze do call mysort1" call mysort1(ncon,Fdimless,list_conf) WRITE (iout,*) "Wychodze z call mysort1" -#ifdef DEBUG +C#ifdef DEBUG write (iout,*) "The FDIMLESS array after sorting" do i=1,ncon write (iout,*) i,list_conf(i),fdimless(i) enddo -#endif +c#endif WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)" do i=1,ncon totfree(i)=fdimless(i) diff --git a/source/cluster/wham/src-M/read_coords.F b/source/cluster/wham/src-M/read_coords.F index 5c6ca65..17f39a3 100644 --- a/source/cluster/wham/src-M/read_coords.F +++ b/source/cluster/wham/src-M/read_coords.F @@ -659,10 +659,17 @@ c write (iout,*) "Reading binary file, record",iii," ii",ii call flush(iout) #endif + if (dyn_ss) then + read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), + & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), +c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss), + & entfac(ii),rmstb(ii) + else read(icbase,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss), & entfac(ii),rmstb(ii) + endif #ifdef DEBUG write (iout,*) ii,iii,ij,entfac(ii) write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres) @@ -716,10 +723,17 @@ c write (iout,*) "Writing binary file, record",iii," ii",ii call flush(iout) #endif + if (dyn_ss) then + write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), + & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), +c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)) + & entfac(ii),rmstb(ii) + else write(unit_out,rec=iii) ((allcart(j,i,ij),j=1,3),i=1,nres), & ((allcart(j,i,ij),j=1,3),i=nnt+nres,nct+nres), & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss_all(ij)), & entfac(ii),rmstb(ii) + endif #ifdef DEBUG write (iout,'(8f10.5)') ((allcart(j,i,ij),j=1,3),i=1,nres) write (iout,'(8f10.4)') ((allcart(j,i,ij),j=1,3),i=nnt+nres, diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index bb1e950..6e88ef3 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -19,7 +19,7 @@ C #ifdef MPL include 'COMMON.INFO' #endif - integer i + integer i,i1,i2,it1,it2 read (INP,'(a80)') titel call card_concat(controlcard) @@ -96,7 +96,7 @@ C double precision x(maxvar) integer itype_pdb(maxres) logical seq_comp - integer i,j,kkk + integer i,j,kkk,i1,i2,it1,it2 C C Body C @@ -357,9 +357,9 @@ c endif endif call contact(.true.,ncont_ref,icont_ref) endif - if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then - write (iout,'(/a,i3,a)') - & 'The chain contains',ns,' disulfide-bridging cysteines.' + if (ns.gt.0) then +C write (iout,'(/a,i3,a)') +C & 'The chain contains',ns,' disulfide-bridging cysteines.' write (iout,'(20i4)') (iss(i),i=1,ns) if (dyn_ss) then write(iout,*)"Running with dynamic disulfide-bond formation" @@ -481,8 +481,8 @@ C bridging residues. enddo write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.' 20 continue - dhpb(i)=dbr - forcon(i)=fbr +C dhpb(i)=dbr +C forcon(i)=fbr enddo do i=1,nss ihpb(i)=ihpb(i)+nres diff --git a/source/cluster/wham/src-M/ssMD.F b/source/cluster/wham/src-M/ssMD.F index bb95eef..9fe7d17 100644 --- a/source/cluster/wham/src-M/ssMD.F +++ b/source/cluster/wham/src-M/ssMD.F @@ -399,7 +399,7 @@ c$$$ if (ed.gt.0.0d0) havebond=.true. c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE endif - write(iout,*) 'havebond',havebond +C write(iout,*) 'havebond',havebond if (havebond) then #ifndef CLUST #ifndef WHAM