esccor=0.0D0
do i=itau_start,itau_end
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
- esccor_ii=0.0D0
+
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+ & 'esccor',i,intertyp,esccor_ii
+cd write (iout,*) "tau ",i,intertyp,tauangle(intertyp,i)*RAD2DEG
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
- character*50 tytul
+ character*(*) tytul
character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
x12=c(1,i1)-c(1,i2)
x23=c(1,i3)-c(1,i2)
x34=c(1,i4)-c(1,i3)
if (dabs(scalar).gt.1.0D0)
&scalar=0.99999999999999D0*scalar/dabs(scalar)
angle=dacos(scalar)
-cd print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
-cd &scalar,angle
else
angle=pi
endif
scalar=tx*x23+ty*y23+tz*z23
if (scalar.lt.0.0D0) angle=-angle
beta=angle
+cd if ((vnorm.lt.0.01.or.wnorm.lt.0.01).and.angle.ne.pi
+cd & .and.i3.ne.maxres*2)
+cd & write(iout,'(a12,4i4,6f7.3,4f10.5)') 'beta warning',i1,i2,i3,i4,
+cd & vx,vy,vz,wx,wy,wz,vnorm,wnorm,scalar,angle*RAD2DEG
return
end
C
endif
#endif
c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+ write (iout,*) "The number of degrees of freedom ",dimen3
c Zeroing out A and fricmat
do i=1,dimen
do j=1,dimen
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
+ if(iretcode.eq.8) call check_ecartint
else
if (indpdb.ne.0) then
call bond_regular
esccor=0.0D0
do i=itau_start,itau_end
C do i=42,42
- esccor_ii=0.0D0
+
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
C print *,i,tauangle(1,i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+ & 'esccor',i,intertyp,esccor_ii
C print *,i,tauangle(1,i),gloci
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
endif
#endif
c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+ write (iout,*) "The number of degrees of freedom ",dimen3
c Zeroing out A and fricmat
do i=1,dimen
do j=1,dimen
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
+ if(iretcode.eq.8) call check_ecartint
else
if (indpdb.ne.0) then
call bond_regular