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correction to last commit with DIST2_CUT
[unres.git]
/
source
/
unres
/
src_MD-M
/
intcartderiv.F
diff --git
a/source/unres/src_MD-M/intcartderiv.F
b/source/unres/src_MD-M/intcartderiv.F
index
b8f84b9
..
0b75bf0
100644
(file)
--- a/
source/unres/src_MD-M/intcartderiv.F
+++ b/
source/unres/src_MD-M/intcartderiv.F
@@
-48,10
+48,12
@@
c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
- if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,1,i)=-dcostheta(j,1,i)/sint
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
- if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+c if (itype(i-1).ne.ntyp1)
+ dtheta(j,2,i)=-dcostheta(j,2,i)/sint
enddo
enddo
#if defined(MPI) && defined(PARINTDER)
enddo
enddo
#if defined(MPI) && defined(PARINTDER)
@@
-99,7
+101,8
@@
c conventional formulas around 0 and 180.
#else
do i=4,nres
#endif
#else
do i=4,nres
#endif
-c if (itype(i-1).eq.21 .or. itype(i-2).eq.21 ) cycle
+c if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+c & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
c the conventional case
sint=dsin(theta(i))
sint1=dsin(theta(i-1))
c the conventional case
sint=dsin(theta(i))
sint1=dsin(theta(i-1))
@@
-124,8
+127,8
@@
c Obtaining the gamma derivatives from sine derivative
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
- if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
- dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+c if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
+ dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
dsinphi(j,2,i)=
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
dsinphi(j,2,i)=
@@
-136,13
+139,13
@@
c Obtaining the gamma derivatives from sine derivative
& +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
& +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
- endif
+c endif
c Bug fixed 3/24/05 (AL)
enddo
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
c Bug fixed 3/24/05 (AL)
enddo
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
- if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+c if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
@@
-155,7
+158,7
@@
c Obtaining the gamma derivatives from cosine derivative
& dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1))/vbld(i)
dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
& dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1))/vbld(i)
dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
- endif
+c endif
enddo
endif
enddo
enddo
endif
enddo
@@
-388,7
+391,7
@@
c Derivatives of side-chain angles alpha and omega
#else
do i=2,nres-1
#endif
#else
do i=2,nres-1
#endif
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
fac6=fac5/vbld(i)
fac7=fac5*fac5
fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
fac6=fac5/vbld(i)
fac7=fac5*fac5
@@
-692,7
+695,7
@@
c Check omega gradient
enddo
return
end
enddo
return
end
-
+c------------------------------------------------------------
subroutine chainbuild_cart
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
subroutine chainbuild_cart
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
@@
-736,6
+739,7
@@
c call flush(iout)
#endif
do j=1,3
c(j,1)=dc(j,0)
#endif
do j=1,3
c(j,1)=dc(j,0)
+c c(j,1)=c(j,1)
enddo
do i=2,nres
do j=1,3
enddo
do i=2,nres
do j=1,3
@@
-747,6
+751,7
@@
c call flush(iout)
c(j,i+nres)=c(j,i)+dc(j,i+nres)
enddo
enddo
c(j,i+nres)=c(j,i)+dc(j,i+nres)
enddo
enddo
+C print *,'tutu'
c write (iout,*) "CHAINBUILD_CART"
c call cartprint
call int_from_cart1(.false.)
c write (iout,*) "CHAINBUILD_CART"
c call cartprint
call int_from_cart1(.false.)