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corrections to changes form nostromo
[unres.git]
/
source
/
unres
/
src_MD-M
/
moments.f
diff --git
a/source/unres/src_MD-M/moments.f
b/source/unres/src_MD-M/moments.f
index
438962a
..
983ce36
100644
(file)
--- a/
source/unres/src_MD-M/moments.f
+++ b/
source/unres/src_MD-M/moments.f
@@
-66,7
+66,7
@@
c calculating the center of the mass of the protein
enddo
do i=nnt,nct
enddo
do i=nnt,nct
- iti=itype(i)
+ iti=iabs(itype(i))
inres=i+nres
do j=1,3
pr(j)=c(j,inres)-cm(j)
inres=i+nres
do j=1,3
pr(j)=c(j,inres)-cm(j)
@@
-96,8
+96,8
@@
c calculating the center of the mass of the protein
do i=nnt,nct
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
- iti=itype(i)
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
+ iti=iabs(itype(i))
inres=i+nres
Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
& dc_norm(1,inres))*vbld(inres)*vbld(inres)
inres=i+nres
Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
& dc_norm(1,inres))*vbld(inres)*vbld(inres)
@@
-179,7
+179,7
@@
c Resetting the velocities
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
call vecpr(vrot(1),dc(1,inres),vp)
do j=1,3
inres=i+nres
call vecpr(vrot(1),dc(1,inres),vp)
do j=1,3
@@
-244,12
+244,12
@@
c Calculate the angular momentum
incr(j)=d_t(j,0)
enddo
do i=nnt,nct
incr(j)=d_t(j,0)
enddo
do i=nnt,nct
- iti=itype(i)
+ iti=iabs(itype(i))
inres=i+nres
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
inres=i+nres
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
@@
-265,7
+265,7
@@
c & " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
L(j)=L(j)+msc(iabs(iti))*vp(j)
enddo
c write (iout,*) "L",(l(j),j=1,3)
L(j)=L(j)+msc(iabs(iti))*vp(j)
enddo
c write (iout,*) "L",(l(j),j=1,3)
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
@@
-305,9
+305,9
@@
c------------------------------------------------------------------------------
vcm(j)=vcm(j)+mp*(vv(j)+0.5d0*d_t(j,i))
enddo
endif
vcm(j)=vcm(j)+mp*(vv(j)+0.5d0*d_t(j,i))
enddo
endif
- amas=msc(itype(i))
+ amas=msc(iabs(itype(i)))
summas=summas+amas
summas=summas+amas
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
enddo
do j=1,3
vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
enddo