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prng and not prng_32 for gfortran
[unres.git]
/
source
/
unres
/
src_MD
/
moments.f
diff --git
a/source/unres/src_MD/moments.f
b/source/unres/src_MD/moments.f
index
9388436
..
5adbf21
100644
(file)
--- a/
source/unres/src_MD/moments.f
+++ b/
source/unres/src_MD/moments.f
@@
-42,7
+42,7
@@
c calculating the center of the mass of the protein
enddo
M_SC=0.0d0
do i=nnt,nct
enddo
M_SC=0.0d0
do i=nnt,nct
- iti=iabs(itype(i))
+ iti=itype(i)
M_SC=M_SC+msc(iti)
inres=i+nres
do j=1,3
M_SC=M_SC+msc(iti)
inres=i+nres
do j=1,3
@@
-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=iabs(itype(i))
+ iti=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)
@@
-97,7
+97,7
@@
c calculating the center of the mass of the protein
do i=nnt,nct
if (itype(i).ne.10) then
do i=nnt,nct
if (itype(i).ne.10) then
- iti=iabs(itype(i))
+ iti=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)
@@
-244,7
+244,7
@@
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=iabs(itype(i))
+ iti=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)
@@
-305,7
+305,7
@@
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(iabs(itype(i)))
+ amas=msc(itype(i))
summas=summas+amas
if (itype(i).ne.10) then
do j=1,3
summas=summas+amas
if (itype(i).ne.10) then
do j=1,3