C
call getenv("PRINT_PARM",lancuch)
lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
- write (iout,*) "lprint ",lprint
C Set LPRINT=.TRUE. for debugging
dwa16=2.0d0**(1.0d0/6.0d0)
itypro=20
wname(4)="WCORRH"
do i=1,n_ene
key = wname(i)(:ilen(wname(i)))
- call reada(controlcard,key(:ilen(key)),ww(i),1.0d0)
+ call reada(controlcard,key(:ilen(key)),ww(i),ww0(i))
+ write (iout,*) i,key(:ilen(key)),ww(i)
enddo
+ call reada(controlcard,'SCAL14',scal14,0.4d0)
+ call reada(controlcard,'SCALSCP',scalscp,1.0d0)
+ call reada(controlcard,'CUTOFF',cutoff_corr,7.0d0)
+ call reada(controlcard,'DELT_CORR',delt_corr,0.5d0)
+ r0_corr=cutoff_corr-delt_corr
write (iout,*) "iparm",iparm," myparm",myparm
c If reading not own parameters, skip assignment
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
wliptran=ww(22)
wshield=ww(25)
wsaxs=ww(26)
- write (iout,*) "PARMREAD: wsaxs",wsaxs
- wdfa_dist=ww(23)
- wdfa_tor=ww(24)
- wdfa_nei=ww(25)
- wdfa_beta=ww(26)
- write(iout,*)"PARMREAD: wdfa_dist",wdfa_dist," wdfa_tor",wdfa_tor,
- & " wdfa_nei",wdfa_nei," wdfa_beta",wdfa_beta
+c write (iout,*) "PARMREAD: wsaxs",wsaxs
+ wdfa_dist=ww(28)
+ wdfa_tor=ww(29)
+ wdfa_nei=ww(30)
+ wdfa_beta=ww(31)
+c write(iout,*)"PARMREAD: wdfa_dist",wdfa_dist," wdfa_tor",wdfa_tor,
+c & " wdfa_nei",wdfa_nei," wdfa_beta",wdfa_beta
endif
+#ifdef DFA
+C Juyong:READ init_vars
+C Initialize variables!
+C Juyong:READ read_info
+C READ fragment information!!
+C both routines should be in dfa.F file!!
+ write (iout,*) "Before initializing DFA",wdfa_dist,wdfa_tor,
+ & wdfa_nei,wdfa_beta
+ if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and.
+ & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+ write (iout,*) "Calling init_dfa_vars"
+ call flush(iout)
+ call init_dfa_vars
+ write (iout,*) 'init_dfa_vars finished!'
+ call flush(iout)
+ call read_dfa_info
+ write (iout,*) 'read_dfa_info finished!'
+ call flush(iout)
+ endif
+#endif
call card_concat(controlcard,.false.)
c Return if not own parameters
enddo
enddo
endif
- write (iout,*) "iliptranpar",iliptranpar
- write (iout,*) "liptranname ",liptranname
+c write (iout,*) "iliptranpar",iliptranpar
+c write (iout,*) "liptranname ",liptranname
read(iliptranpar,*,end=1161,err=1161) pepliptran
- write (iout,*) "pepliptran",pepliptran
do i=1,ntyp
- read(iliptranpar,*,end=1161,err=1161) liptranene(i)
- write (iout,*) i,liptranene(i)
+ read(iliptranpar,*,end=1161,err=1161) liptranene(i)
enddo
rewind iliptranpar
+ if (lprint) then
+ write (iout,'(/a)') "Water-lipid transfer parameters"
+ write (iout,'(a3,3x,f10.5)') 'p',pepliptran
+ do i=1,ntyp
+ write (iout,'(a3,3x,f10.5)') restyp(i),liptranene(i)
+ enddo
+ endif
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
c write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i),
c & sig0(i),(gthet(j,i),j=1,3)
c enddo
- write (iout,'(a)')
+ write (iout,'(/a)')
& 'Parameters of the virtual-bond valence angles:'
write (iout,'(/a/9x,5a/79(1h-))')
& 'Coefficients of expansion',
enddo
enddo
if (lprint) then
- write (iout,'(a)')
+ write (iout,'(/a)')
& "Parameters of the valence-only potentials"
do i=-nthetyp+1,nthetyp-1
write (iout,'(2a)') "Type ",toronelet(i)
do i=-ntyp1,ntyp1
itortyp(i)=itype2loc(i)
enddo
- write (iout,*)
+ if (lprint) write (iout,*)
&"Val-tor parameters calculated from cumulant coefficients ntortyp"
& ,ntortyp
do i=-ntortyp+1,ntortyp-1
if (tor_mode.gt.0 .and. lprint) then
c Print valence-torsional parameters
- write (iout,'(a)')
+ write (iout,'(/a)')
& "Parameters of the valence-torsional potentials"
do i=-ntortyp+1,ntortyp-1
do j=-ntortyp+1,ntortyp-1
bpp (i,j)=-2.0D0*epp(i,j)*rri
ael6(i,j)=elpp6(i,j)*4.2D0**6
ael3(i,j)=elpp3(i,j)*4.2D0**3
- lprint=.true.
if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j),
& ael6(i,j),ael3(i,j)
- lprint=.false.
enddo
enddo
C
do i=1,ntyp
read (isidep,*,end=117,err=117)(epslip(i,j),j=i,ntyp)
C write(iout,*) "WARNING!!",i,ntyp
- write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
+ if (lprint) write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
C do j=1,ntyp
C epslip(i,j)=epslip(i,j)+0.05d0
C enddo
enddo
if (lprint) then
- write (iout,*) "Parameters of SC-p interactions:"
+ write (iout,'(/a)') "Parameters of SC-p interactions:"
do i=1,20
write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1),
& eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2)
C V1SS =-1.08d0
C V2SS = 7.61d0
C V3SS = 13.7d0
- write (iout,*) dyn_ss,'dyndyn'
+ if (dyn_ss)
+ & write (iout,*) 'Dynamic formation/breaking of disulfides'
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
C write(iout,*) akcm,whpb,wsc,'KURWA'
endif
C 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
+ 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
+ write (iout,'(a)') "Parameters of the 'trisulfide' potential"
+ write(iout,*) "ATRISS",atriss
+ write(iout,*) "BTRISS",btriss
+ write(iout,*) "CTRISS",ctriss
+ write(iout,*) "DTRISS",dtriss
+ endif
C endif
if (shield_mode.gt.0) then
pi=3.141592d0
projects / unres.git / blobdiff