projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[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
50f4d8b
..
5992773
100644
(file)
--- a/
source/unres/src_MD-M/moments.f
+++ b/
source/unres/src_MD-M/moments.f
@@
-96,7
+96,7
@@
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
+ 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)*
iti=iabs(itype(i))
inres=i+nres
Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,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
@@
-249,7
+249,7
@@
c Calculate the angular momentum
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
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(iti)*vp(j)
enddo
c write (iout,*) "L",(l(j),j=1,3)
L(j)=L(j)+msc(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
@@
-307,7
+307,7
@@
c------------------------------------------------------------------------------
endif
amas=msc(iabs(itype(i)))
summas=summas+amas
endif
amas=msc(iabs(itype(i)))
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