X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=0cf2755487c7a2f8cb0bbf6ed9203c7474c93757;hb=d4c545ab7e7b0f82774654c089c8f879c5edc0a7;hp=750f03e1fd0e37545817e82f91da0fbaf3c09120;hpb=a1081b395546875bbbdb59cdd25f52d974adf2a6;p=unres.git diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index 750f03e..0cf2755 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -35,6 +35,7 @@ C character*16 key integer iparm double precision ip,mp + character*6 res1 C write (iout,*) "KURWA" C C Body @@ -56,19 +57,24 @@ C Assign virtual-bond length write (iout,*) "iparm",iparm," myparm",myparm c If reading not own parameters, skip assignment - call reada(weightcard,"D0CM",d0cm,3.78d0) - call reada(weightcard,"AKCM",akcm,15.1d0) - call reada(weightcard,"AKTH",akth,11.0d0) - call reada(weightcard,"AKCT",akct,12.0d0) - call reada(weightcard,"V1SS",v1ss,-1.08d0) - call reada(weightcard,"V2SS",v2ss,7.61d0) - call reada(weightcard,"V3SS",v3ss,13.7d0) - call reada(weightcard,"EBR",ebr,-5.50D0) + call reada(controlcard,"D0CM",d0cm,3.78d0) + call reada(controlcard,"AKCM",akcm,15.1d0) + call reada(controlcard,"AKTH",akth,11.0d0) + call reada(controlcard,"AKCT",akct,12.0d0) + call reada(controlcard,"V1SS",v1ss,-1.08d0) + call reada(controlcard,"V2SS",v2ss,7.61d0) + call reada(controlcard,"V3SS",v3ss,13.7d0) + call reada(controlcard,"EBR",ebr,-5.50D0) call reada(controlcard,"DTRISS",dtriss,1.0D0) call reada(controlcard,"ATRISS",atriss,0.3D0) call reada(controlcard,"BTRISS",btriss,0.02D0) call reada(controlcard,"CTRISS",ctriss,1.0D0) dyn_ss=(index(controlcard,'DYN_SS').gt.0) + write(iout,*) "ATRISS",atriss + write(iout,*) "BTRISS",btriss + write(iout,*) "CTRISS",ctriss + write(iout,*) "DTRISS",dtriss + C do i=1,maxres C dyn_ss_mask(i)=.false. C enddo @@ -135,6 +141,8 @@ c wbond=ww(18) wsccor=ww(19) whpb=ww(15) + wstrain=ww(15) + wliptran=ww(22) endif call card_concat(controlcard,.false.) @@ -206,7 +214,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia c and Stokes' radii of the peptide group and side chains c #ifdef CRYST_BOND - read (ibond,*) vbldp0,akp + read (ibond,*) vbldp0,vbldpdum,akp do i=1,ntyp nbondterm(i)=1 read (ibond,*) vbldsc0(1,i),aksc(1,i) @@ -218,7 +226,7 @@ c endif enddo #else - read (ibond,*) ijunk,vbldp0,akp,rjunk + read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk do i=1,ntyp read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i), & j=1,nbondterm(i)) @@ -244,6 +252,11 @@ c enddo enddo endif + read(iliptranpar,*) pepliptran + do i=1,ntyp + read(iliptranpar,*) liptranene(i) + enddo + close(iliptranpar) #ifdef CRYST_THETA C C Read the parameters of the probability distribution/energy expression @@ -351,7 +364,7 @@ C C Read the parameters of Utheta determined from ab initio surfaces C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203 C -c write (iout,*) "tu dochodze" + write (iout,*) "tu dochodze" read (ithep,*) nthetyp,ntheterm,ntheterm2, & ntheterm3,nsingle,ndouble nntheterm=max0(ntheterm,ntheterm2,ntheterm3) @@ -359,7 +372,7 @@ c write (iout,*) "tu dochodze" do i=-ntyp1,-1 ithetyp(i)=-ithetyp(-i) enddo -c write (iout,*) "tu dochodze" + write (iout,*) "tu dochodze" do iblock=1,2 do i=-maxthetyp,maxthetyp do j=-maxthetyp,maxthetyp @@ -388,11 +401,13 @@ c write (iout,*) "tu dochodze" enddo enddo enddo +C write (iout,*) "KURWA1" do iblock=1,2 do i=0,nthetyp do j=-nthetyp,nthetyp do k=-nthetyp,nthetyp read (ithep,'(6a)') res1 + write(iout,*) res1,i,j,k read (ithep,*) aa0thet(i,j,k,iblock) read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm) read (ithep,*) @@ -410,6 +425,7 @@ c write (iout,*) "tu dochodze" enddo enddo enddo +C write(iout,*) "KURWA1.1" C C For dummy ends assign glycine-type coefficients of theta-only terms; the C coefficients of theta-and-gamma-dependent terms are zero. @@ -429,6 +445,7 @@ C aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0 enddo enddo +C write(iout,*) "KURWA1.5" C Substitution for D aminoacids from symmetry. do iblock=1,2 do i=-nthetyp,0 @@ -507,7 +524,7 @@ C call flush(iout) endif #endif - +C write(iout,*) 'KURWA2' #ifdef CRYST_SC C C Read the parameters of the probability distribution/energy expression @@ -615,6 +632,7 @@ C enddo #endif close(irotam) +C write (iout,*) 'KURWAKURWA' #ifdef CRYST_TOR C C Read torsional parameters in old format @@ -1089,6 +1107,13 @@ C---------------------- GB or BP potential ----------------------------- read (isidep,*)(sigii(i),i=1,ntyp) read (isidep,*)(chip(i),i=1,ntyp) read (isidep,*)(alp(i),i=1,ntyp) + do i=1,ntyp + read (isidep,*)(epslip(i,j),j=i,ntyp) +C print *,"WARNING!!" +C do j=1,ntyp +C epslip(i,j)=epslip(i,j)+0.05d0 +C enddo + enddo C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp @@ -1127,6 +1152,7 @@ C Calculate the "working" parameters of SC interactions. do i=2,ntyp do j=1,i-1 eps(i,j)=eps(j,i) + epslip(i,j)=epslip(j,i) enddo enddo do i=1,ntyp @@ -1144,6 +1170,7 @@ C Calculate the "working" parameters of SC interactions. do i=1,ntyp do j=i,ntyp epsij=eps(i,j) + epsijlip=epslip(i,j) if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then rrij=sigma(i,j) else @@ -1155,10 +1182,16 @@ C Calculate the "working" parameters of SC interactions. epsij=eps(i,j) sigeps=dsign(1.0D0,epsij) epsij=dabs(epsij) - aa(i,j)=epsij*rrij*rrij - bb(i,j)=-sigeps*epsij*rrij - aa(j,i)=aa(i,j) - bb(j,i)=bb(i,j) + aa_aq(i,j)=epsij*rrij*rrij + bb_aq(i,j)=-sigeps*epsij*rrij + aa_aq(j,i)=aa_aq(i,j) + bb_aq(j,i)=bb_aq(i,j) + sigeps=dsign(1.0D0,epsijlip) + epsijlip=dabs(epsijlip) + aa_lip(i,j)=epsijlip*rrij*rrij + bb_lip(i,j)=-sigeps*epsijlip*rrij + aa_lip(j,i)=aa_lip(i,j) + bb_lip(j,i)=bb_lip(i,j) if (ipot.gt.2) then sigt1sq=sigma0(i)**2 sigt2sq=sigma0(j)**2 @@ -1265,7 +1298,7 @@ C AKCT = 12.0d0 C V1SS =-1.08d0 C V2SS = 7.61d0 C V3SS = 13.7d0 - + write (iout,*) dyn_ss,'dyndyn' if (dyn_ss) then ss_depth=ebr/wsc-0.25*eps(1,1) C write(iout,*) akcm,whpb,wsc,'KURWA'