X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fparmread.F;h=435ee09bdb56b87d5f136adeb08959265cbaeac2;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=ee048d88f1bb811311431bb400da743a56640b61;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F index ee048d8..435ee09 100644 --- a/source/wham/src/parmread.F +++ b/source/wham/src/parmread.F @@ -51,10 +51,31 @@ C Assign virtual-bond length key = wname(i)(:ilen(wname(i))) call reada(controlcard,key(:ilen(key)),ww(i),1.0d0) enddo - + 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) +c dyn_ss=(index(controlcard,'DYN_SS').gt.0) write (iout,*) "iparm",iparm," myparm",myparm -c If reading not own parameters, skip assignment +c do i=1,maxres +c dyn_ss_mask(i)=.false. +c enddo + do i=1,maxres-1 + do j=i+1,maxres + dyn_ssbond_ij(i,j)=1.0d300 + enddo + enddo + call reada(controlcard,"HT",Ht,0.0D0) +c if(me.eq.king.or..not.out1file) then +c print *,'indpdb=',indpdb,' pdbref=',pdbref +c endif +c If reading not own parameters, skip assignment +cc write(iout,*) "KURWA", ww(15) if (iparm.eq.myparm .or. .not.separate_parset) then c @@ -75,10 +96,12 @@ c wtor=ww(13) wtor_d=ww(14) wvdwpp=ww(16) + wstrain=ww(15) wbond=ww(18) wsccor=ww(19) endif +cc write(iout,*) "KURWA", wstrain,akcm,akth,wsc,dyn_ss call card_concat(controlcard,.false.) @@ -582,32 +605,58 @@ C enddo endif #endif -C -C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local -C correlation energies. -C - read (isccor,*) nterm_sccor - do i=1,20 - do j=1,20 - read (isccor,'(a)') - do k=1,nterm_sccor - read (isccor,*) - & kk,v1sccor(k,i,j),v2sccor(k,i,j) +C Read of Side-chain backbone correlation parameters +C Modified 11 May 2012 by Adasko +CCC +C + read (isccor,*) nsccortyp + read (isccor,*) (isccortyp(i),i=1,ntyp) +c write (iout,*) 'ntortyp',ntortyp + maxinter=3 +cc maxinter is maximum interaction sites + do l=1,maxinter + do i=1,nsccortyp + do j=1,nsccortyp + read (isccor,*) nterm_sccor(i,j),nlor_sccor(i,j) + v0ijsccor=0.0d0 + si=-1.0d0 + + do k=1,nterm_sccor(i,j) + read (isccor,*) kk,v1sccor(k,l,i,j) + & ,v2sccor(k,l,i,j) + v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + si=-si + enddo + do k=1,nlor_sccor(i,j) + read (isccor,*) kk,vlor1sccor(k,i,j), + & vlor2sccor(k,i,j),vlor3sccor(k,i,j) + v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ + &(1+vlor3sccor(k,i,j)**2) enddo + v0sccor(i,j)=v0ijsccor enddo enddo + enddo close (isccor) + if (lprint) then - write (iout,'(/a/)') 'Torsional constants of SCCORR:' - do i=1,20 - do j=1,20 + write (iout,'(/a/)') 'Torsional constants:' + do i=1,nsccortyp + do j=1,nsccortyp write (iout,*) 'ityp',i,' jtyp',j - do k=1,nterm_sccor - write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j) + write (iout,*) 'Fourier constants' + do k=1,nterm_sccor(i,j) + write (iout,'(2(1pe15.5))')v1sccor(k,l,i,j),v2sccor(k,l,i,j) + enddo + write (iout,*) 'Lorenz constants' + do k=1,nlor_sccor(i,j) + write (iout,'(3(1pe15.5))') + & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j) enddo enddo enddo endif + C C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local C interaction energy of the Gly, Ala, and Pro prototypes. @@ -843,8 +892,27 @@ c augm(i,j)=0.5D0**(2*expon)*aa(i,j) enddo enddo C -C Define the SC-p interaction constants -C +C Define the SC-p interaction constants and SS bond potentials +C + if (dyn_ss) then + ss_depth=ebr/wsc-0.25*eps(1,1) + Ht=Ht/wsc-0.25*eps(1,1) + akcm=akcm*wstrain/wsc + akth=akth*wstrain/wsc + akct=akct*wstrain/wsc + v1ss=v1ss*wstrain/wsc + v2ss=v2ss*wstrain/wsc + v3ss=v3ss*wstrain/wsc + else + ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain + endif + write (iout,*) "Parameters of the SS-bond potential:" + write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth, + & " AKCT",akct + write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss + write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth + write (iout,*)" HT",Ht + #ifdef OLDSCP do i=1,20 C "Soft" SC-p repulsion (causes helices to be too flat, but facilitates @@ -893,7 +961,7 @@ C C C Define the constants of the disulfide bridge C - ebr=-5.50D0 +c ebr=-5.50D0 c c Old arbitrary potential - commented out. c @@ -904,21 +972,21 @@ c Constants of the disulfide-bond potential determined based on the RHF/6-31G** c energy surface of diethyl disulfide. c A. Liwo and U. Kozlowska, 11/24/03 c - D0CM = 3.78d0 - AKCM = 15.1d0 - AKTH = 11.0d0 - AKCT = 12.0d0 - V1SS =-1.08d0 - V2SS = 7.61d0 - V3SS = 13.7d0 +c D0CM = 3.78d0 +c AKCM = 15.1d0 +c AKTH = 11.0d0 +c AKCT = 12.0d0 +c V1SS =-1.08d0 +c V2SS = 7.61d0 +c V3SS = 13.7d0 - if (lprint) then - write (iout,'(/a)') "Disulfide bridge parameters:" - write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr - write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm - write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct - write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, - & ' v3ss:',v3ss - endif +c if (lprint) then +c write (iout,'(/a)') "Disulfide bridge parameters:" +c write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr +c write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm +c write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct +c write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss, +c & ' v3ss:',v3ss +c endif return end