projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
zmiany w wydruku
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
ab7d468
..
be38729
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-2270,7
+2270,7
@@
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
else
iti1=ntortyp+1
endif
else
iti1=ntortyp+1
endif
- write(iout,*),i
+c write(iout,*),i
b1(1,i-2)=bnew1(1,1,iti)*sin(theta(i-1)/2.0)
& +bnew1(2,1,iti)*sin(theta(i-1))
& +bnew1(3,1,iti)*cos(theta(i-1)/2.0)
b1(1,i-2)=bnew1(1,1,iti)*sin(theta(i-1)/2.0)
& +bnew1(2,1,iti)*sin(theta(i-1))
& +bnew1(3,1,iti)*cos(theta(i-1)/2.0)
@@
-2314,8
+2314,8
@@
c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i))
b1tilde(2,i-2)=-b1(2,i-2)
b2tilde(1,i-2)=b2(1,i-2)
b2tilde(2,i-2)=-b2(2,i-2)
b1tilde(2,i-2)=-b1(2,i-2)
b2tilde(1,i-2)=b2(1,i-2)
b2tilde(2,i-2)=-b2(2,i-2)
- write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
- write (iout,*) 'theta=', theta(i-1)
+c write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
+c write (iout,*) 'theta=', theta(i-1)
enddo
#ifdef PARMAT
do i=ivec_start+2,ivec_end+2
enddo
#ifdef PARMAT
do i=ivec_start+2,ivec_end+2
@@
-3193,10
+3193,10
@@
C
muij(kkk)=mu(k,i)*mu(l,j)
#ifdef NEWCORR
gmuij1(kkk)=gtb1(k,i)*mu(l,j)
muij(kkk)=mu(k,i)*mu(l,j)
#ifdef NEWCORR
gmuij1(kkk)=gtb1(k,i)*mu(l,j)
- write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i
+c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i
gmuij2(kkk)=gUb2(k,i-1)*mu(l,j)
gmuji1(kkk)=mu(k,i)*gtb1(l,j)
gmuij2(kkk)=gUb2(k,i-1)*mu(l,j)
gmuji1(kkk)=mu(k,i)*gtb1(l,j)
- write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j
+c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j
gmuji2(kkk)=mu(k,i)*gUb2(l,j-1)
#endif
enddo
gmuji2(kkk)=mu(k,i)*gUb2(l,j-1)
#endif
enddo
@@
-3370,31
+3370,31
@@
C Calculate patrial derivative for theta angle
& +a23*gmuij1(2)
& +a32*gmuij1(3)
& +a33*gmuij1(4)
& +a23*gmuij1(2)
& +a32*gmuij1(3)
& +a33*gmuij1(4)
- write(iout,*) "derivative over thatai"
- write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
- & a33*gmuij1(4)
+c write(iout,*) "derivative over thatai"
+c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
+c & a33*gmuij1(4)
gloc(nphi+i,icg)=gloc(nphi+i,icg)+
& geel_loc_ij*wel_loc
gloc(nphi+i,icg)=gloc(nphi+i,icg)+
& geel_loc_ij*wel_loc
- write(iout,*) "derivative over thatai-1"
- write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
- & a33*gmuij2(4)
+c write(iout,*) "derivative over thatai-1"
+c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
+c & a33*gmuij2(4)
geel_loc_ij=a22*gmuij2(1)+a23*gmuij2(2)+a32*gmuij2(3)
& +a33*gmuij2(4)
gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
& geel_loc_ij*wel_loc
geel_loc_ji=a22*gmuji1(1)+a23*gmuji1(2)+a32*gmuji1(3)
& +a33*gmuji1(4)
geel_loc_ij=a22*gmuij2(1)+a23*gmuij2(2)+a32*gmuij2(3)
& +a33*gmuij2(4)
gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
& geel_loc_ij*wel_loc
geel_loc_ji=a22*gmuji1(1)+a23*gmuji1(2)+a32*gmuji1(3)
& +a33*gmuji1(4)
- write(iout,*) "derivative over thataj"
- write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
- & a33*gmuji1(4)
+c write(iout,*) "derivative over thataj"
+c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
+c & a33*gmuji1(4)
gloc(nphi+j,icg)=gloc(nphi+j,icg)+
& geel_loc_ji*wel_loc
geel_loc_ji=a22*gmuji2(1)+a23*gmuji2(2)+a32*gmuji2(3)
& +a33*gmuji2(4)
gloc(nphi+j,icg)=gloc(nphi+j,icg)+
& geel_loc_ji*wel_loc
geel_loc_ji=a22*gmuji2(1)+a23*gmuji2(2)+a32*gmuji2(3)
& +a33*gmuji2(4)
- write(iout,*) "derivative over thataj-1"
- write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
- & a33*gmuji2(4)
+c write(iout,*) "derivative over thataj-1"
+c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
+c & a33*gmuji2(4)
gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
& geel_loc_ji*wel_loc
#endif
gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
& geel_loc_ji*wel_loc
#endif