& polthet_all(0:3,-ntyp:ntyp,max_parm),
& gthet_all(3,-ntyp:ntyp,max_parm),theta0_all(-ntyp:ntyp,max_parm),
& sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm),
- & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
- & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm),
- & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
- & maxthetyp1,max_parm),
- & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
- & maxthetyp1,max_parm),
- & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
- & maxthetyp1,max_parm),
- & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,
- & maxthetyp1,max_parm),
- & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1,max_parm),
- & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1,max_parm),
+ & aa0thet_all(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,2,max_parm),
+ & aathet_all(maxtheterm,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm),
+ & bbthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm),
+ & ccthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,2,max_parm),
+ & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,
+ & maxthetyp1,2,max_parm),
+ & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,2,max_parm),
+ & ffthet_all1(maxdouble,maxdouble,maxtheterm3,
+ & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,max_parm),
+ & ggthet_all1(maxdouble,maxdouble,maxtheterm3,
+ & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,max_parm),
+ & ffthet_all2(maxdouble,maxdouble,maxtheterm3,
+ & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,max_parm),
+ & ggthet_all2(maxdouble,maxdouble,maxtheterm3,
+ & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,
+ & -maxthetyp1:maxthetyp1,max_parm),
& dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm),
& censc_all(3,maxlob,-ntyp:ntyp,max_parm),
& gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm),
&nterm_sccor_all(-ntyp:ntyp,-ntyp:ntyp,max_parm)
common /allparm/ ww_all,vbldp0_all,akp_all,vbldsc0_all,aksc_all,
& abond0_all,aa0thet_all,aathet_all,bbthet_all,ccthet_all,
- & ddthet_all,eethet_all,ffthet_all,ggthet_all,
+ & ddthet_all,eethet_all,ffthet_all1,ggthet_all1,
+ & ffthet_all2,ggthet_all2,
& a0thet_all,athet_all,bthet_all,polthet_all,gthet_all,theta0_all,
& sig0_all,sigc0_all,dsc_all,bsc_all,censc_all,gaussc_all,dsc0_all,
& sc_parmin_all,
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 0 0 700
+C 0 0 702
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.0 build 700'
- write(iout,*)'compiled Tue Oct 30 05:53:04 2012'
+ write(iout,*)'Version 0.0 build 702'
+ write(iout,*)'compiled Mon Dec 3 05:37:30 2012'
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
if (itype(i-1).eq.ntyp1) cycle
+ if (iabs(itype(i+1)).eq.20) iblock=2
+ if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
theti2=0.5d0*theta(i)
- ityp2=ithetyp(iabs(itype(i-1)))
+ ityp2=ithetyp((itype(i-1)))
do k=1,nntheterm
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
#else
phii=phi(i)
#endif
- ityp1=ithetyp(iabs(itype(i-2)))
+ ityp1=ithetyp((itype(i-2)))
do k=1,nsingle
cosph1(k)=dcos(k*phii)
sinph1(k)=dsin(k*phii)
#else
phii1=phi(i+1)
#endif
- ityp3=ithetyp(iabs(itype(i)))
+ ityp3=ithetyp((itype(i)))
do k=1,nsingle
cosph2(k)=dcos(k*phii1)
sinph2(k)=dsin(k*phii1)
c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
c call flush(iout)
- ethetai=aa0thet(ityp1,ityp2,ityp3)
+ ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
do k=1,ndouble
do l=1,k-1
ccl=cosph1(l)*cosph2(k-l)
enddo
endif
do k=1,ntheterm
- ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k)
- dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3)
+ ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+ dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
& *coskt(k)
if (lprn)
- & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3),
+ & write (iout,*) "k",k,"
+ & aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
& " ethetai",ethetai
enddo
if (lprn) then
endif
do m=1,ntheterm2
do k=1,nsingle
- aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)
- & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)
- & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k)
- & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k)
+ aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+ & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+ & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+ & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
ethetai=ethetai+sinkt(m)*aux
dethetai=dethetai+0.5d0*m*aux*coskt(m)
dephii=dephii+k*sinkt(m)*(
- & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)-
- & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k))
+ & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+ & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
dephii1=dephii1+k*sinkt(m)*(
- & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)-
- & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k))
+ & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+ & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
if (lprn)
& write (iout,*) "m",m," k",k," bbthet",
- & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet",
- & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet",
- & ddthet(k,m,ityp1,ityp2,ityp3)," eethet",
- & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+ & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+ & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+ & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+ & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
enddo
enddo
if (lprn)
do m=1,ntheterm3
do k=2,ndouble
do l=1,k-1
- aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
- & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+
- & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
- & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)
+ aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
ethetai=ethetai+sinkt(m)*aux
dethetai=dethetai+0.5d0*m*coskt(m)*aux
dephii=dephii+l*sinkt(m)*(
- & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)-
- & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
- & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+
- & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
dephii1=dephii1+(k-l)*sinkt(m)*(
- & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+
- & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+
- & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)-
- & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l))
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
if (lprn) then
write (iout,*) "m",m," k",k," l",l," ffthet",
- & ffthet(l,k,m,ityp1,ityp2,ityp3),
- & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet",
- & ggthet(l,k,m,ityp1,ityp2,ityp3),
- & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai
+ & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+ & " ethetai",ethetai
write (iout,*) cosph1ph2(l,k)*sinkt(m),
& cosph1ph2(k,l)*sinkt(m),
& sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
enddo
do j = 1,3
- z_prime(j) = -uz(j,i-1)
+ z_prime(j) = -uz(j,i-1)*dsign(1.0,dfloat(itype(i)))
enddo
c write (2,*) "i",i
c write (2,*) "x_prime",(x_prime(j),j=1,3)
do j = 1,3
xx = xx + x_prime(j)*dc_norm(j,i+nres)
yy = yy + y_prime(j)*dc_norm(j,i+nres)
- zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
+ zz = zz + z_prime(j)*dc_norm(j,i+nres)
enddo
xxtab(i)=xx
dZZ_Ci1(k)=0.0d0
dZZ_Ci(k)=0.0d0
do j=1,3
- dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
- dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+ dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+ & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+ & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
enddo
dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(ntyp1),nntheterm
- double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
- & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
- & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1),
- & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1)
+ & ithetyp(-ntyp1:ntyp1),nntheterm
+ double precision aa0thet(-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+ & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2)
common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
& ffthet,
& ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
read (ithep,*) (ithetyp(i),i=1,ntyp1)
- do i=1,maxthetyp
- do j=1,maxthetyp
- do k=1,maxthetyp
- aa0thet(i,j,k)=0.0d0
+ do i=-ntyp1,-1
+ ithetyp(i)=-ithetyp(-i)
+ enddo
+ do iblock=1,2
+ do i=-maxthetyp,maxthetyp
+ do j=-maxthetyp,maxthetyp
+ do k=-maxthetyp,maxthetyp
+ aa0thet(i,j,k,iblock)=0.0d0
do l=1,ntheterm
- aathet(l,i,j,k)=0.0d0
+ aathet(l,i,j,k,iblock)=0.0d0
enddo
do l=1,ntheterm2
do m=1,nsingle
- bbthet(m,l,i,j,k)=0.0d0
- ccthet(m,l,i,j,k)=0.0d0
- ddthet(m,l,i,j,k)=0.0d0
- eethet(m,l,i,j,k)=0.0d0
+ bbthet(m,l,i,j,k,iblock)=0.0d0
+ ccthet(m,l,i,j,k,iblock)=0.0d0
+ ddthet(m,l,i,j,k,iblock)=0.0d0
+ eethet(m,l,i,j,k,iblock)=0.0d0
enddo
enddo
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- ffthet(mm,m,l,i,j,k)=0.0d0
- ggthet(mm,m,l,i,j,k)=0.0d0
+ ffthet(mm,m,l,i,j,k,iblock)=0.0d0
+ ggthet(mm,m,l,i,j,k,iblock)=0.0d0
enddo
enddo
enddo
enddo
enddo
enddo
- do i=1,nthetyp
- do j=1,nthetyp
- do k=1,nthetyp
- read (ithep,'(3a)') res1,res2,res3
- read (ithep,*) aa0thet(i,j,k)
- read (ithep,*)(aathet(l,i,j,k),l=1,ntheterm)
+ enddo
+ do iblock=1,2
+ do i=0,nthetyp
+ do j=-nthetyp,nthetyp
+ do k=-nthetyp,nthetyp
+ read (ithep,'(6a)') res1
+ read (ithep,*) aa0thet(i,j,k,iblock)
+ read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
read (ithep,*)
- & ((bbthet(lll,ll,i,j,k),lll=1,nsingle),
- & (ccthet(lll,ll,i,j,k),lll=1,nsingle),
- & (ddthet(lll,ll,i,j,k),lll=1,nsingle),
- & (eethet(lll,ll,i,j,k),lll=1,nsingle),ll=1,ntheterm2)
+ & ((bbthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+ & (ccthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+ & (ddthet(lll,ll,i,j,k,iblock),lll=1,nsingle),
+ & (eethet(lll,ll,i,j,k,iblock),lll=1,nsingle)
+ & ,ll=1,ntheterm2)
read (ithep,*)
- & (((ffthet(llll,lll,ll,i,j,k),ffthet(lll,llll,ll,i,j,k),
- & ggthet(llll,lll,ll,i,j,k),ggthet(lll,llll,ll,i,j,k),
+ & (((ffthet(llll,lll,ll,i,j,k,iblock),
+ & ffthet(lll,llll,ll,i,j,k,iblock),
+ & ggthet(llll,lll,ll,i,j,k,iblock)
+ & ,ggthet(lll,llll,ll,i,j,k,iblock),
& llll=1,lll-1),lll=2,ndouble),ll=1,ntheterm3)
enddo
enddo
do i=1,nthetyp
do j=1,nthetyp
do l=1,ntheterm
- aathet(l,i,j,nthetyp+1)=aathet(l,i,j,1)
- aathet(l,nthetyp+1,i,j)=aathet(l,1,i,j)
+ aathet(l,i,j,nthetyp+1,iblock)=0.0d0
+ aathet(l,nthetyp+1,i,j,iblock)=0.0d0
enddo
- aa0thet(i,j,nthetyp+1)=aa0thet(i,j,1)
- aa0thet(nthetyp+1,i,j)=aa0thet(1,i,j)
+ aa0thet(i,j,nthetyp+1,iblock)=0.0d0
+ aa0thet(nthetyp+1,i,j,iblock)=0.0d0
enddo
do l=1,ntheterm
- aathet(l,nthetyp+1,i,nthetyp+1)=aathet(l,1,i,1)
+ aathet(l,nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
- aa0thet(nthetyp+1,i,nthetyp+1)=aa0thet(1,i,1)
+ aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
+ enddo
+C Substitution for D aminoacids from symmetry.
+ do iblock=1,2
+ do i=-nthetyp,0
+ do j=-nthetyp,nthetyp
+ do k=-nthetyp,nthetyp
+ aa0thet(i,j,k,iblock)=aa0thet(-i,-j,-k,iblock)
+ do l=1,ntheterm
+ aathet(l,i,j,k,iblock)=aathet(l,-i,-j,-k,iblock)
+ enddo
+ do ll=1,ntheterm2
+ do lll=1,nsingle
+ bbthet(lll,ll,i,j,k,iblock)=bbthet(lll,ll,-i,-j,-k,iblock)
+ ccthet(lll,ll,i,j,k,iblock)=-ccthet(lll,ll,-i,-j,-k,iblock)
+ ddthet(lll,ll,i,j,k,iblock)=ddthet(lll,ll,-i,-j,-k,iblock)
+ eethet(lll,ll,i,j,k,iblock)=-eethet(lll,ll,-i,-j,-k,iblock)
+ enddo
+ enddo
+ do ll=1,ntheterm3
+ do lll=2,ndouble
+ do llll=1,lll-1
+ ffthet(llll,lll,ll,i,j,k,iblock)=
+ & ffthet(llll,lll,ll,-i,-j,-k,iblock)
+ ffthet(lll,llll,ll,i,j,k,iblock)=
+ & ffthet(lll,llll,ll,-i,-j,-k,iblock)
+ ggthet(llll,lll,ll,i,j,k,iblock)=
+ & -ggthet(llll,lll,ll,-i,-j,-k,iblock)
+ ggthet(lll,llll,ll,i,j,k,iblock)=
+ & -ggthet(lll,llll,ll,-i,-j,-k,iblock)
+ enddo !ll
+ enddo !lll
+ enddo !llll
+ enddo !k
+ enddo !j
+ enddo !i
+ enddo !iblock
+
C
C Control printout of the coefficients of virtual-bond-angle potentials
C
write (iout,'(//4a)')
& 'Type ',onelett(i),onelett(j),onelett(k)
write (iout,'(//a,10x,a)') " l","a[l]"
- write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k)
+ write (iout,'(i2,1pe15.5)') 0,aa0thet(i,j,k,iblock)
write (iout,'(i2,1pe15.5)')
& (l,aathet(l,i,j,k),l=1,ntheterm)
do l=1,ntheterm2
& "b",l,"c",l,"d",l,"e",l
do m=1,nsingle
write (iout,'(i2,4(1pe15.5))') m,
- & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k),
- & ddthet(m,l,i,j,k),eethet(m,l,i,j,k)
+ & bbthet(m,l,i,j,k),ccthet(m,l,i,j,k,iblock),
+ & ddthet(m,l,i,j,k),eethet(m,l,i,j,k,iblock)
enddo
enddo
do l=1,ntheterm3
do m=2,ndouble
do n=1,m-1
write (iout,'(i1,1x,i1,4(1pe15.5))') n,m,
- & ffthet(n,m,l,i,j,k),ffthet(m,n,l,i,j,k),
- & ggthet(n,m,l,i,j,k),ggthet(m,n,l,i,j,k)
+ & ffthet(n,m,l,i,j,k,iblock),
+ & ffthet(m,n,l,i,j,k,iblock),
+ & ggthet(n,m,l,i,j,k,iblock),
+ & ggthet(m,n,l,i,j,k,iblock)
enddo
enddo
enddo
nsingle_all(iparm)=nsingle
ndouble_all(iparm)=ndouble
nntheterm_all(iparm)=nntheterm
- do i=1,ntyp1
+ do i=-ntyp,ntyp
ithetyp_all(i,iparm)=ithetyp(i)
enddo
- do i=1,maxthetyp1
- do j=1,maxthetyp1
- do k=1,maxthetyp1
- aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k)
+ do iblock=1,2
+ do i=-maxthetyp1,maxthetyp1
+ do j=-maxthetyp1,maxthetyp1
+ do k=-maxthetyp1,maxthetyp1
+ aa0thet_all(i,j,k,iblock,iparm)=aa0thet(i,j,k,iblock)
do l=1,ntheterm
- aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k)
+ aathet_all(l,i,j,k,iblock,iparm)=aathet(l,i,j,k,iblock)
enddo
do l=1,ntheterm2
do m=1,nsingle
- bbthet_all(m,l,i,j,k,iparm)=bbthet(m,l,i,j,k)
- ccthet_all(m,l,i,j,k,iparm)=ccthet(m,l,i,j,k)
- ddthet_all(m,l,i,j,k,iparm)=ddthet(m,l,i,j,k)
- eethet_all(m,l,i,j,k,iparm)=eethet(m,l,i,j,k)
+ bbthet_all(m,l,i,j,k,iblock,iparm)=
+ & bbthet(m,l,i,j,k,iblock)
+ ccthet_all(m,l,i,j,k,iblock,iparm)=
+ &ccthet(m,l,i,j,k,iblock)
+ ddthet_all(m,l,i,j,k,iblock,iparm)=
+ &ddthet(m,l,i,j,k,iblock)
+ eethet_all(m,l,i,j,k,iblock,iparm)=
+ &eethet(m,l,i,j,k,iblock)
enddo
enddo
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- ffthet_all(mm,m,l,i,j,k,iparm)=ffthet(mm,m,l,i,j,k)
- ggthet_all(mm,m,l,i,j,k,iparm)=ggthet(mm,m,l,i,j,k)
+ if iblock.eq.1 then
+ ffthet_all1(mm,m,l,i,j,k,iparm)=
+ & ffthet(mm,m,l,i,j,k,iblock)
+ ggthet_all1(mm,m,l,i,j,k,iparm)=
+ &ggthet(mm,m,l,i,j,k)
+ else
+ ffthet_all2(mm,m,l,i,j,k,iparm)=
+ & ffthet(mm,m,l,i,j,k,iblock)
+ ggthet_all2(mm,m,l,i,j,k,iparm)=
+ &ggthet(mm,m,l,i,j,k)
+ endif
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
#endif
#ifdef CRYST_SC
c Store the sidechain rotamer parameters
nsingle=nsingle_all(iparm)
ndouble=ndouble_all(iparm)
nntheterm=nntheterm_all(iparm)
- do i=1,ntyp1
+ do i=-ntyp,ntyp
ithetyp(i)=ithetyp_all(i,iparm)
enddo
- do i=1,maxthetyp1
- do j=1,maxthetyp1
- do k=1,maxthetyp1
- aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm)
+ do iblock=1,2
+ do i=-maxthetyp1,maxthetyp1
+ do j=-maxthetyp1,maxthetyp1
+ do k=-maxthetyp1,maxthetyp1
+ aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm)
do l=1,ntheterm
- aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm)
+ aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm)
enddo
do l=1,ntheterm2
do m=1,nsingle
- bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm)
- ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm)
- ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm)
- eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,iparm)
+ bbthet(m,l,i,j,k,iblock)=
+ &bbthet_all(m,l,i,j,k,iblock,iparm)
+ ccthet(m,l,i,j,k,iblock)=
+ &ccthet_all(m,l,i,j,k,iblock,iparm)
+ ddthet(m,l,i,j,k,iblock)=
+ &ddthet_all(m,l,i,j,k,iblock,iparm)
+ eethet(m,l,i,j,k,iblock)=
+ &eethet_all(m,l,i,j,k,iblock,iparm)
enddo
enddo
do l=1,ntheterm3
do m=1,ndouble
do mm=1,ndouble
- ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm)
- ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm)
+ if iblock.eq.1 then
+ ffthet(mm,m,l,i,j,k,iblock)=
+ &ffthet_all1(mm,m,l,i,j,k,iparm)
+ ggthet(mm,m,l,i,j,k,iblock)=
+ &ggthet_all1(mm,m,l,i,j,k,iparm)
+ else
+ ffthet(mm,m,l,i,j,k,iblock)=
+ &ffthet_all2(mm,m,l,i,j,k,iparm)
+ ggthet(mm,m,l,i,j,k,iblock)=
+ &ggthet_all2(mm,m,l,i,j,k,iparm)
+ endif
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo
#endif
c Restore the sidechain rotamer parameters
#ifdef CRYST_SC
projects / unres.git / commitdiff