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The wrong one gradient compontent...
[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
d715c19
..
12d7dee
100644
(file)
--- a/
source/unres/src_MD-M/intcartderiv.F
+++ b/
source/unres/src_MD-M/intcartderiv.F
@@
-99,7
+99,8
@@
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
+125,8
@@
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.ntyp1 .and. itype(i-2).ne.ntyp1) 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
+137,13
@@
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.ntyp1 .and. itype(i-2).ne.ntyp1) 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
+156,7
@@
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