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Mergowanie adasko do bartek
[unres.git]
/
source
/
unres
/
src_MD-M
/
lagrangian_lesyng.F
diff --git
a/source/unres/src_MD-M/lagrangian_lesyng.F
b/source/unres/src_MD-M/lagrangian_lesyng.F
index
f9a48fc
..
f8834ea
100644
(file)
--- a/
source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/
source/unres/src_MD-M/lagrangian_lesyng.F
@@
-46,7
+46,7
@@
c-------------------------------------------------------------------------
enddo
if (lprn) write (iout,*) "Potential forces sidechain"
do i=nnt,nct
enddo
if (lprn) write (iout,*) "Potential forces sidechain"
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
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)')
& i,(-gcart(j,i),j=1,3)
do j=1,3
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)')
& i,(-gcart(j,i),j=1,3)
do j=1,3
@@
-69,7
+69,7
@@
c-------------------------------------------------------------------------
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
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
@@
-212,17
+212,17
@@
c Diagonal elements of the dX part of A and the respective friction coefficient
m1=nct-nnt+1
ind=0
ind1=0
m1=nct-nnt+1
ind=0
ind1=0
- msc(21)=1.0d0
+ msc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
iti=itype(i)
do i=nnt,nct
ind=ind+1
ii = ind+m
iti=itype(i)
- massvec(ii)=msc(iti)
- if (iti.ne.10 .and. iti.ne.21) then
+ massvec(ii)=msc(iabs(iti))
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
- Gmat(ii1,ii1)=ISC(iti)
+ Gmat(ii1,ii1)=ISC(iabs(iti))
endif
enddo
c Off-diagonal elements of the dX part of A
endif
enddo
c Off-diagonal elements of the dX part of A