cd & xmedi,ymedi,zmedi,xj,yj,zj
if (energy_dec) then
- write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+ write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)')
+ &'evdw1',i,j,evdwij
+ &,iteli,itelj,aaa,evdw1
write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
endif
endif
evdwij=e1+e2
evdw2=evdw2+evdwij
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'evdw2',i,j,evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+ & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+ & bad(itypj,iteli)
C
C Calculate contributions to the gradient in the virtual-bond and SC vectors.
C
sinph1ph2(k,l)=scl-csl
enddo
enddo
-c if (lprn) then
+ if (lprn) then
write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
& " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
-c write (iout,*) "coskt and sinkt"
-c do k=1,nntheterm
-c write (iout,*) k,coskt(k),sinkt(k)
-c enddo
-c endif
+ write (iout,*) "coskt and sinkt"
+ do k=1,nntheterm
+ write (iout,*) k,coskt(k),sinkt(k)
+ enddo
+ endif
do k=1,ntheterm
ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
enddo
10 continue
c lprn1=.true.
-c if (lprn1)
- write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
+ if (lprn1)
+ & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
& i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
c lprn1=.false.
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)*dsign(1.0,dfloat(itype(i)))
+ z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
enddo
c write (2,*) "i",i
c write (2,*) "x_prime",(x_prime(j),j=1,3)
dZZ_Ci(k)=0.0d0
do j=1,3
dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
- & *dsign(1.0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ & *dsign(1.0d0,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)
+ & *dsign(1.0d0,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))
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC