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energy_dec for esccor and some other debug printout
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Tue, 22 Mar 2016 03:48:24 +0000
(
04:48
+0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Tue, 22 Mar 2016 03:48:24 +0000
(
04:48
+0100)
source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/geomout.F
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source/unres/src_MD-M/intcor.f
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source/unres/src_MD-M/lagrangian_lesyng.F
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source/unres/src_MD-M/unres.F
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source/unres/src_MD/energy_p_new_barrier.F
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source/unres/src_MD/lagrangian_lesyng.F
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source/unres/src_MD/unres.F
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diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
9ea982a
..
2bea892
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-5747,12
+5747,13
@@
c write (iout,*) "EBACK_SC_COR",itau_start,itau_end
esccor=0.0D0
do i=itau_start,itau_end
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
esccor=0.0D0
do i=itau_start,itau_end
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
- esccor_ii=0.0D0
+
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
do intertyp=1,3 !intertyp
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
@@
-5776,9
+5777,13
@@
c 3 = SC...Ca...Ca...SCi
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+ & 'esccor',i,intertyp,esccor_ii
+cd write (iout,*) "tau ",i,intertyp,tauangle(intertyp,i)*RAD2DEG
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
d21b400
..
de09e9f
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-9,7
+9,7
@@
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
- character*50 tytul
+ character*(*) tytul
character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
diff --git
a/source/unres/src_MD-M/intcor.f
b/source/unres/src_MD-M/intcor.f
index
a3cd5d0
..
04edbfd
100644
(file)
--- a/
source/unres/src_MD-M/intcor.f
+++ b/
source/unres/src_MD-M/intcor.f
@@
-32,6
+32,7
@@
c
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'DIMENSIONS'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
x12=c(1,i1)-c(1,i2)
x23=c(1,i3)-c(1,i2)
x34=c(1,i4)-c(1,i3)
x12=c(1,i1)-c(1,i2)
x23=c(1,i3)-c(1,i2)
x34=c(1,i4)-c(1,i3)
@@
-57,8
+58,6
@@
cd print '(2i3,3f10.5)',i3,i4,x34,y34,z34
if (dabs(scalar).gt.1.0D0)
&scalar=0.99999999999999D0*scalar/dabs(scalar)
angle=dacos(scalar)
if (dabs(scalar).gt.1.0D0)
&scalar=0.99999999999999D0*scalar/dabs(scalar)
angle=dacos(scalar)
-cd print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
-cd &scalar,angle
else
angle=pi
endif
else
angle=pi
endif
@@
-69,6
+68,10
@@
c if (angle.le.0.0D0) angle=pi+angle
scalar=tx*x23+ty*y23+tz*z23
if (scalar.lt.0.0D0) angle=-angle
beta=angle
scalar=tx*x23+ty*y23+tz*z23
if (scalar.lt.0.0D0) angle=-angle
beta=angle
+cd if ((vnorm.lt.0.01.or.wnorm.lt.0.01).and.angle.ne.pi
+cd & .and.i3.ne.maxres*2)
+cd & write(iout,'(a12,4i4,6f7.3,4f10.5)') 'beta warning',i1,i2,i3,i4,
+cd & vx,vy,vz,wx,wy,wz,vnorm,wnorm,scalar,angle*RAD2DEG
return
end
C
return
end
C
diff --git
a/source/unres/src_MD-M/lagrangian_lesyng.F
b/source/unres/src_MD-M/lagrangian_lesyng.F
index
3398091
..
de3858a
100644
(file)
--- a/
source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/
source/unres/src_MD-M/lagrangian_lesyng.F
@@
-182,6
+182,7
@@
c sites (dimen1)
endif
#endif
c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
endif
#endif
c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+ write (iout,*) "The number of degrees of freedom ",dimen3
c Zeroing out A and fricmat
do i=1,dimen
do j=1,dimen
c Zeroing out A and fricmat
do i=1,dimen
do j=1,dimen
diff --git
a/source/unres/src_MD-M/unres.F
b/source/unres/src_MD-M/unres.F
index
83d9588
..
2df2658
100644
(file)
--- a/
source/unres/src_MD-M/unres.F
+++ b/
source/unres/src_MD-M/unres.F
@@
-258,6
+258,7
@@
crc overlap test
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
+ if(iretcode.eq.8) call check_ecartint
else
if (indpdb.ne.0) then
call bond_regular
else
if (indpdb.ne.0) then
call bond_regular
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
3a7a1f6
..
19e3581
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-5989,7
+5989,7
@@
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
do i=itau_start,itau_end
C do i=42,42
esccor=0.0D0
do i=itau_start,itau_end
C do i=42,42
- esccor_ii=0.0D0
+
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
@@
-6003,6
+6003,7
@@
c(see comment below)
C print *,i,tauangle(1,i)
do intertyp=1,3 !intertyp
C print *,i,tauangle(1,i)
do intertyp=1,3 !intertyp
+ esccor_ii=0.0D0
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
@@
-6024,9
+6025,12
@@
c 3 = SC...Ca...Ca...SCi
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
v2ij=v2sccor(j,intertyp,isccori,isccori1)
cosphi=dcos(j*tauangle(intertyp,i))
sinphi=dsin(j*tauangle(intertyp,i))
+ if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+ & 'esccor',i,intertyp,esccor_ii
C print *,i,tauangle(1,i),gloci
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
C print *,i,tauangle(1,i),gloci
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
diff --git
a/source/unres/src_MD/lagrangian_lesyng.F
b/source/unres/src_MD/lagrangian_lesyng.F
index
775142b
..
0c188a9
100644
(file)
--- a/
source/unres/src_MD/lagrangian_lesyng.F
+++ b/
source/unres/src_MD/lagrangian_lesyng.F
@@
-184,6
+184,7
@@
c sites (dimen1)
endif
#endif
c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
endif
#endif
c write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+ write (iout,*) "The number of degrees of freedom ",dimen3
c Zeroing out A and fricmat
do i=1,dimen
do j=1,dimen
c Zeroing out A and fricmat
do i=1,dimen
do j=1,dimen
diff --git
a/source/unres/src_MD/unres.F
b/source/unres/src_MD/unres.F
index
a63047f
..
722a3aa
100644
(file)
--- a/
source/unres/src_MD/unres.F
+++ b/
source/unres/src_MD/unres.F
@@
-248,6
+248,7
@@
crc overlap test
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
time1=tcpu()
#endif
call minim_dc(etot,iretcode,nfun)
+ if(iretcode.eq.8) call check_ecartint
else
if (indpdb.ne.0) then
call bond_regular
else
if (indpdb.ne.0) then
call bond_regular