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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[unres.git]
/
source
/
unres
/
src_MD
/
intcartderiv.F
diff --git
a/source/unres/src_MD/intcartderiv.F
b/source/unres/src_MD/intcartderiv.F
index
c220540
..
5da4fc7
100644
(file)
--- a/
source/unres/src_MD/intcartderiv.F
+++ b/
source/unres/src_MD/intcartderiv.F
@@
-52,7
+52,7
@@
c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
#else
do i=3,nres
#endif
#else
do i=3,nres
#endif
- if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+ if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
cost1=dcos(omicron(1,i))
sint1=sqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
cost1=dcos(omicron(1,i))
sint1=sqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
@@
-155,7
+155,7
@@
Calculate derivative of Tauangle
#else
do i=3,nres
#endif
#else
do i=3,nres
#endif
- if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
cc dtauangle(j,intertyp,dervityp,residue number)
cc INTERTYP=1 SC...Ca...Ca..Ca
c the conventional case
cc dtauangle(j,intertyp,dervityp,residue number)
cc INTERTYP=1 SC...Ca...Ca..Ca
c the conventional case
@@
-230,7
+230,7
@@
CC Second case Ca...Ca...Ca...SC
#else
do i=4,nres
#endif
#else
do i=4,nres
#endif
- if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
c the conventional case
sint=dsin(omicron(1,i))
sint1=dsin(theta(i-1))
c the conventional case
sint=dsin(omicron(1,i))
sint1=dsin(theta(i-1))
@@
-305,8
+305,8
@@
CCC third case SC...Ca...Ca...SC
do i=3,nres
#endif
c the conventional case
do i=3,nres
#endif
c the conventional case
- if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
- &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+ &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
sint=dsin(omicron(1,i))
sint1=dsin(omicron(2,i-1))
sing=dsin(tauangle(3,i))
sint=dsin(omicron(1,i))
sint1=dsin(omicron(2,i-1))
sing=dsin(tauangle(3,i))