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ctest src_MD-M corrections
[unres.git]
/
source
/
unres
/
src_MD-M
/
MD.F
diff --git
a/source/unres/src_MD-M/MD.F
b/source/unres/src_MD-M/MD.F
index
e15a8e1
..
0f12f9b
100644
(file)
--- a/
source/unres/src_MD-M/MD.F
+++ b/
source/unres/src_MD-M/MD.F
@@
-176,7
+176,10
@@
c Variable time step algorithm.
call brown_step(itime)
endif
if (ntwe.ne.0) then
call brown_step(itime)
endif
if (ntwe.ne.0) then
- if (mod(itime,ntwe).eq.0) call statout(itime)
+ if (mod(itime,ntwe).eq.0) then
+ call statout(itime)
+ call returnbox
+ endif
#ifdef VOUT
do j=1,3
v_work(j)=d_t(j,0)
#ifdef VOUT
do j=1,3
v_work(j)=d_t(j,0)
@@
-189,7
+192,7
@@
c Variable time step algorithm.
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
v_work(ind)=d_t(j,i+nres)
do j=1,3
ind=ind+1
v_work(ind)=d_t(j,i+nres)
@@
-291,7
+294,7
@@
c------------------------------------------------
double precision difftol /1.0d-5/
nbond=nct-nnt
do i=nnt,nct
double precision difftol /1.0d-5/
nbond=nct-nnt
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) nbond=nbond+1
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) nbond=nbond+1
enddo
c
if (lprn1) then
enddo
c
if (lprn1) then
@@
-313,7
+316,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
ind1=ind1+1
do j=1,3
Bmat(ind+j,ind1)=dC_norm(j,i+nres)
ind1=ind1+1
do j=1,3
Bmat(ind+j,ind1)=dC_norm(j,i+nres)
@@
-390,7
+393,7
@@
c
Td(i)=Td(i)+vbl*Tmat(i,ind)
enddo
do k=nnt,nct
Td(i)=Td(i)+vbl*Tmat(i,ind)
enddo
do k=nnt,nct
- if (itype(k).ne.10 .and. itype(i).ne.21) then
+ if (itype(k).ne.10 .and. itype(i).ne.ntyp1) then
ind=ind+1
Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind)
endif
ind=ind+1
Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind)
endif
@@
-423,7
+426,7
@@
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
zapas(ind)=-gxcart(j,i)+stochforcvec(ind)
do j=1,3
ind=ind+1
zapas(ind)=-gxcart(j,i)+stochforcvec(ind)
@@
-494,7
+497,7
@@
c
& i,(dC(j,i),j=1,3),xx
enddo
do i=nnt,nct
& i,(dC(j,i),j=1,3),xx
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
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
@@
-522,7
+525,7
@@
c do iter=1,maxiter
endif
enddo
do i=nnt,nct
endif
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
ind=ind+1
blen2 = scalar(dc(1,i+nres),dc(1,i+nres))
ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2
ind=ind+1
blen2 = scalar(dc(1,i+nres),dc(1,i+nres))
ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2
@@
-565,7
+568,7
@@
c do iter=1,maxiter
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
dc(j,i+nres)=zapas(ind+j)
dc_work(ind+j)=zapas(ind+j)
do j=1,3
dc(j,i+nres)=zapas(ind+j)
dc_work(ind+j)=zapas(ind+j)
@@
-609,7
+612,7
@@
c Building the chain from the newly calculated coordinates
& i,(dC(j,i),j=1,3),xx
enddo
do i=nnt,nct
& i,(dC(j,i),j=1,3),xx
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
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
@@
-1178,7
+1181,7
@@
c forces).
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
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
inres=i+nres
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@
-1221,7
+1224,7
@@
c Applying velocity Verlet algorithm - step 1 to coordinates
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
do j=1,3
adt=d_a_old(j,inres)*d_time
inres=i+nres
do j=1,3
adt=d_a_old(j,inres)*d_time
@@
-1258,7
+1261,7
@@
c Step 2 of the velocity Verlet algorithm: update 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
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@
-1360,7
+1363,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
inres=i+nres
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@
-1436,7
+1439,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@
-1482,7
+1485,7
@@
c Side chains
do j=1,3
accel(j)=aux(j)
enddo
do j=1,3
accel(j)=aux(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
accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
enddo
do j=1,3
accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
enddo
@@
-1527,7
+1530,7
@@
c write (iout,*) "back",i,j,epdriftij
enddo
endif
c Side chains
enddo
endif
c Side chains
- 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
epdriftij=
& dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
do j=1,3
epdriftij=
& dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@
-1574,7
+1577,7
@@
c write(iout,*) "fact", fact
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
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
inres=i+nres
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
@@
-1933,7
+1936,7
@@
c Transfer to the d_t vector
do i=nnt,nct-1
do j=1,3
ind=ind+1
do i=nnt,nct-1
do j=1,3
ind=ind+1
- if (itype(i).ne.21 .and. itype(i+1).ne.21) then
+ if (itype(i).ne.ntyp1 .and. itype(i+1).ne.ntyp1) then
d_t(j,i)=d_t_work(ind)
else
d_t(j,i)=0.0d0
d_t(j,i)=d_t_work(ind)
else
d_t(j,i)=0.0d0
@@
-1941,7
+1944,7
@@
c Transfer to the d_t vector
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_t(j,i+nres)=d_t_work(ind)
do j=1,3
ind=ind+1
d_t(j,i+nres)=d_t_work(ind)
@@
-2174,7
+2177,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
@@
-2222,7
+2225,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
do j=1,3
dc(j,inres)=dc_work(ind+j)
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
@@
-2283,7
+2286,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
@@
-2440,7
+2443,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
@@
-2489,7
+2492,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
do j=1,3
dc(j,inres)=dc_work(ind+j)
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
@@
-2550,7
+2553,7
@@
c ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
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
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)