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correction of gen_rand_conf and preminim
author
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Tue, 6 Aug 2019 11:19:26 +0000
(13:19 +0200)
committer
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Tue, 6 Aug 2019 11:19:26 +0000
(13:19 +0200)
source/unres/CMakeLists.txt
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source/unres/MD.F90
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source/unres/geometry.F90
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source/unres/io_config.F90
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source/unres/minim.F90
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diff --git
a/source/unres/CMakeLists.txt
b/source/unres/CMakeLists.txt
index
032dd7d
..
9540d68
100644
(file)
--- a/
source/unres/CMakeLists.txt
+++ b/
source/unres/CMakeLists.txt
@@
-72,7
+72,7
@@
if (Fortran_COMPILER_NAME STREQUAL "ifort")
set (CMAKE_Fortran_FLAGS_RELEASE " ")
set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
# set(FFLAGS0 "-fpp -c -O3 -ip " )
set (CMAKE_Fortran_FLAGS_RELEASE " ")
set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g ")
# set(FFLAGS0 "-fpp -c -O3 -ip " )
- set(FFLAGS0 "-O3 -ip -fpp -heap-arrays" )
+ set(FFLAGS0 "-CB -g -ip -fpp -heap-arrays" )
# set(FFLAGS0 "-O0 -CB -CA -g" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
# set(FFLAGS0 "-O0 -CB -CA -g" )
set(FFLAGS1 "-fpp -c -O " )
set(FFLAGS2 "-fpp -c -g -CA -CB ")
diff --git
a/source/unres/MD.F90
b/source/unres/MD.F90
index
0acdaf7
..
a3451ec
100644
(file)
--- a/
source/unres/MD.F90
+++ b/
source/unres/MD.F90
@@
-2513,8
+2513,10
@@
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
+ print *,'after OVERLAP'
endif
if (searchsc) then
endif
if (searchsc) then
+ print *,'call SC_MOVE'
call sc_move(2,nres-1,10,1d10,nft_sc,etot)
print *,'SC_move',nft_sc,etot
if(me.eq.king.or..not.out1file) &
call sc_move(2,nres-1,10,1d10,nft_sc,etot)
print *,'SC_move',nft_sc,etot
if(me.eq.king.or..not.out1file) &
diff --git
a/source/unres/geometry.F90
b/source/unres/geometry.F90
index
4a96b0f
..
70b6218
100644
(file)
--- a/
source/unres/geometry.F90
+++ b/
source/unres/geometry.F90
@@
-1409,7
+1409,7
@@
do ires=1,ioverlap_last
i=ioverlap(ires)
iti=iabs(itype(i,1))
do ires=1,ioverlap_last
i=ioverlap(ires)
iti=iabs(itype(i,1))
- if (iti.ne.10) then
+ if ((iti.ne.10).and.(molnum(i).ne.5).and.(iti.ne.ntyp1)) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
@@
-1476,6
+1476,8
@@
ind=0
do i=iatsc_s,iatsc_e
if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle
ind=0
do i=iatsc_s,iatsc_e
if (itype(i,molnum(i)).eq.ntyp1_molec(molnum(i))) cycle
+ if (molnum(i).eq.5) print *,"WTF",i,iatsc_s,iatsc_e
+ if (molnum(i).eq.5) cycle
itypi=iabs(itype(i,molnum(i)))
itypi1=iabs(itype(i+1,1))
xi=c(1,nres+i)
itypi=iabs(itype(i,molnum(i)))
itypi1=iabs(itype(i+1,1))
xi=c(1,nres+i)
diff --git
a/source/unres/io_config.F90
b/source/unres/io_config.F90
index
0a1e048
..
c0ec0e0
100644
(file)
--- a/
source/unres/io_config.F90
+++ b/
source/unres/io_config.F90
@@
-4259,6
+4259,8
@@
! elemode = 0 is orignal UNRES electrostatics
! elemode = 1 is "Momo" potentials in progress
! elemode = 2 is in development EVALD
! elemode = 0 is orignal UNRES electrostatics
! elemode = 1 is "Momo" potentials in progress
! elemode = 2 is in development EVALD
+
+
write (iout,*) TUBEmode,"TUBEMODE"
if (TUBEmode.gt.0) then
call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
write (iout,*) TUBEmode,"TUBEMODE"
if (TUBEmode.gt.0) then
call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)
diff --git
a/source/unres/minim.F90
b/source/unres/minim.F90
index
a096a62
..
4d3115c
100644
(file)
--- a/
source/unres/minim.F90
+++ b/
source/unres/minim.F90
@@
-4366,7
+4366,7
@@
! Don't do glycine or ends
i=itype(res_pick,1)
! Don't do glycine or ends
i=itype(res_pick,1)
- if (i.eq.10 .or. i.eq.ntyp1) return
+ if (i.eq.10 .or. i.eq.ntyp1 .or. molnum(res_pick).eq.5) return
! Freeze everything (later will relax only selected side-chains)
mask_r=.true.
! Freeze everything (later will relax only selected side-chains)
mask_r=.true.
@@
-4383,7
+4383,8
@@
nres_moved=0
do i=2,nres-1
! Don't do glycine (itype(j,1)==10)
nres_moved=0
do i=2,nres-1
! Don't do glycine (itype(j,1)==10)
- if (itype(i,1).ne.10) then
+ if ((itype(i,1).ne.10).and.(itype(i,1).ne.ntyp1) &
+ .and.(molnum(i).ne.5)) then
sc_dist=dist(nres+i,nres+res_pick)
else
sc_dist=sc_dist_cutoff
sc_dist=dist(nres+i,nres+res_pick)
else
sc_dist=sc_dist_cutoff