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critical bugfix NARES_UNRES interface
author
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Fri, 7 Jun 2019 10:47:04 +0000
(12:47 +0200)
committer
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Fri, 7 Jun 2019 10:47:04 +0000
(12:47 +0200)
source/unres/data/names.F90
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source/unres/energy.F90
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source/unres/io.F90
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source/wham/enecalc.F90
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source/wham/io_wham.F90
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diff --git
a/source/unres/data/names.F90
b/source/unres/data/names.F90
index
f901fc1
..
763bf8f
100644
(file)
--- a/
source/unres/data/names.F90
+++ b/
source/unres/data/names.F90
@@
-103,8
+103,8
@@
"WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
"WLT "," "," ","WTUBE " ,&
"WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
"WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
"WLT "," "," ","WTUBE " ,&
"WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
- "WELSB ","WBOND ","WANG ","WSBLOC ","WTOR ",&
- "WTORD ","WCORR ","WCORR3 ","WNULL ","WNULL ",&
+ "WELSB ","WBOND_NUCL","WANG_NUCL ","WSBLOC ","WTOR_NUCL ",&
+ "WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL ","WNULL ",&
"WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
"WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "/)
"WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
"WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "/)
diff --git
a/source/unres/energy.F90
b/source/unres/energy.F90
index
45dd795
..
6c60e98
100644
(file)
--- a/
source/unres/energy.F90
+++ b/
source/unres/energy.F90
@@
-378,6
+378,13
@@
wscbase=weights(46)
wscpho=weights(47)
wpeppho=weights(48)
wscbase=weights(46)
wscpho=weights(47)
wpeppho=weights(48)
+! welpsb=weights(28)*fact(1)
+!
+! wcorr_nucl= weights(37)*fact(1)
+! wcorr3_nucl=weights(38)*fact(2)
+! wtor_nucl= weights(35)*fact(1)
+! wtor_d_nucl=weights(36)*fact(2)
+
endif
time_Bcast=time_Bcast+MPI_Wtime()-time00
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
endif
time_Bcast=time_Bcast+MPI_Wtime()-time00
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
@@
-854,7
+861,7
@@
epeppho=0.0
endif
! call ecatcat(ecationcation)
epeppho=0.0
endif
! call ecatcat(ecationcation)
- print *,"after ebend", ebe_nucl
+! print *,"after ebend", wtor_nucl
#ifdef TIMING
time_enecalc=time_enecalc+MPI_Wtime()-time00
#endif
#ifdef TIMING
time_enecalc=time_enecalc+MPI_Wtime()-time00
#endif
@@
-1189,6
+1196,11
@@
wtor=weights(13)*fact(1)
wtor_d=weights(14)*fact(2)
wsccor=weights(21)*fact(1)
wtor=weights(13)*fact(1)
wtor_d=weights(14)*fact(2)
wsccor=weights(21)*fact(1)
+ welpsb=weights(28)*fact(1)
+ wcorr_nucl= weights(37)*fact(1)
+ wcorr3_nucl=weights(38)*fact(2)
+ wtor_nucl= weights(35)*fact(1)
+ wtor_d_nucl=weights(36)*fact(2)
return
end subroutine rescale_weights
return
end subroutine rescale_weights
@@
-2724,7
+2736,7
@@
integer :: i,iti1,iti,k,l
real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2,cost1,sint1,&
sint1sq,sint1cub,sint1cost1,b1k,b2k,aux
integer :: i,iti1,iti,k,l
real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2,cost1,sint1,&
sint1sq,sint1cub,sint1cost1,b1k,b2k,aux
- print *,"in set matrices"
+! print *,"in set matrices"
!
! Compute the virtual-bond-torsional-angle dependent quantities needed
! to calculate the el-loc multibody terms of various order.
!
! Compute the virtual-bond-torsional-angle dependent quantities needed
! to calculate the el-loc multibody terms of various order.
@@
-2839,8
+2851,8
@@
#endif
#else
if (i.gt. nnt+2 .and. i.lt.nct+2) then
#endif
#else
if (i.gt. nnt+2 .and. i.lt.nct+2) then
- write(iout,*) "i,",molnum(i)
- print *, "i,",molnum(i),i,itype(i-2,1)
+! write(iout,*) "i,",molnum(i)
+! print *, "i,",molnum(i),i,itype(i-2,1)
if (molnum(i).eq.1) then
iti = itype2loc(itype(i-2,1))
else
if (molnum(i).eq.1) then
iti = itype2loc(itype(i-2,1))
else
@@
-2856,7
+2868,7
@@
else
iti1=nloctyp
endif
else
iti1=nloctyp
endif
- print *,i,iti
+! print *,i,iti
b1(1,i-2)=b(3,iti)
b1(2,i-2)=b(5,iti)
b2(1,i-2)=b(2,iti)
b1(1,i-2)=b(3,iti)
b1(2,i-2)=b(5,iti)
b2(1,i-2)=b(2,iti)
@@
-14741,7
+14753,7
@@
#endif
! print *, "before set matrices"
call set_matrices
#endif
! print *, "before set matrices"
call set_matrices
- print *,"after set martices"
+! print *,"after set martices"
#ifdef TIMING
time_mat=time_mat+MPI_Wtime()-time01
#endif
#ifdef TIMING
time_mat=time_mat+MPI_Wtime()-time01
#endif
diff --git
a/source/unres/io.F90
b/source/unres/io.F90
index
4f526c4
..
1a85795
100644
(file)
--- a/
source/unres/io.F90
+++ b/
source/unres/io.F90
@@
-784,9
+784,10
@@
call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
+! print *,"KUR..",wtor_nucl
call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
- call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,0.0D0)
+ call reada(weightcard,'WCORR3_NUC',wcorr3_nucl,0.0D0)
call reada(weightcard,'WBOND',wbond,1.0D0)
call reada(weightcard,'WTOR',wtor,1.0D0)
call reada(weightcard,'WTORD',wtor_d,1.0D0)
call reada(weightcard,'WBOND',wbond,1.0D0)
call reada(weightcard,'WTOR',wtor,1.0D0)
call reada(weightcard,'WTORD',wtor_d,1.0D0)
@@
-832,6
+833,25
@@
weights(17)=wbond
weights(18)=scal14
weights(21)=wsccor
weights(17)=wbond
weights(18)=scal14
weights(21)=wsccor
+ weights(26)=wvdwpp_nucl
+ weights(27)=welpp
+ weights(28)=wvdwpsb
+ weights(29)=welpsb
+ weights(30)=wvdwsb
+ weights(31)=welsb
+ weights(32)=wbond_nucl
+ weights(33)=wang_nucl
+ weights(34)=wsbloc
+ weights(35)=wtor_nucl
+ weights(36)=wtor_d_nucl
+ weights(37)=wcorr_nucl
+ weights(38)=wcorr3_nucl
+ weights(41)=wcatcat
+ weights(42)=wcatprot
+ weights(46)=wscbase
+ weights(47)=wscpho
+ weights(48)=wpeppho
+
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
diff --git
a/source/wham/enecalc.F90
b/source/wham/enecalc.F90
index
e72bbc9
..
1568a9a
100644
(file)
--- a/
source/wham/enecalc.F90
+++ b/
source/wham/enecalc.F90
@@
-1229,7
+1229,10
@@
write(iout,*)"end of store_parm"
real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,&
escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,&
eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,&
escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,&
eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
- ecation_prot, ecationcation
+ ecation_prot, ecationcation,evdwpp,eespp,evdwpsb,eelpsb,evdwsb, &
+ eelsb,estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,&
+ ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho
+
integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
character(len=80) :: bxname
integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
character(len=80) :: bxname
@@
-1380,6
+1383,19
@@
write(iout,*)"end of store_parm"
edihcnstr=enetb(19,i,iparm)
ecationcation=enetb(42,i,iparm)
ecation_prot=enetb(41,i,iparm)
edihcnstr=enetb(19,i,iparm)
ecationcation=enetb(42,i,iparm)
ecation_prot=enetb(41,i,iparm)
+ evdwpp = enetb(26,i,iparm)
+ eespp = enetb(27,i,iparm)
+ evdwpsb = enetb(28,i,iparm)
+ eelpsb = enetb(29,i,iparm)
+ evdwsb = enetb(30,i,iparm)
+ eelsb = enetb(31,i,iparm)
+ estr_nucl = enetb(32,i,iparm)
+ ebe_nucl = enetb(33,i,iparm)
+ esbloc = enetb(34,i,iparm)
+ etors_nucl = enetb(35,i,iparm)
+ etors_d_nucl = enetb(36,i,iparm)
+ ecorr_nucl = enetb(37,i,iparm)
+ ecorr3_nucl = enetb(38,i,iparm)
!#ifdef SPLITELE
! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
!#ifdef SPLITELE
! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
@@
-1412,7
+1428,14
@@
write(iout,*)"end of store_parm"
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc &
+edihcnstr+wtor_d*etors_d+wsccor*esccor &
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc &
+edihcnstr+wtor_d*etors_d+wsccor*esccor &
- +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+ +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+ +wscbase*escbase&
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+
#else
etot=wsc*evdw+wscp*evdw2 &
+welec*(ees+evdw1) &
#else
etot=wsc*evdw+wscp*evdw2 &
+welec*(ees+evdw1) &
@@
-1422,7
+1445,14
@@
write(iout,*)"end of store_parm"
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
+wtor_d*etors_d+wsccor*esccor &
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
+wtor_d*etors_d+wsccor*esccor &
- +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+ +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+ +wscbase*escbase&
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+
#endif
#ifdef MPI
#endif
#ifdef MPI
diff --git
a/source/wham/io_wham.F90
b/source/wham/io_wham.F90
index
10364a4
..
2e12a82
100644
(file)
--- a/
source/wham/io_wham.F90
+++ b/
source/wham/io_wham.F90
@@
-466,6
+466,33
@@
allocate(ww(max_eneW))
wsccor=ww(19)
wcatcat=ww(42)
wcatprot=ww(41)
wsccor=ww(19)
wcatcat=ww(42)
wcatprot=ww(41)
+ wcorr3_nucl=ww(38)
+ wcorr_nucl=ww(37)
+ wtor_d_nucl=ww(36)
+ wtor_nucl=ww(35)
+ wsbloc=ww(34)
+ wang_nucl=ww(33)
+ wbond_nucl=ww(32)
+ welsb=ww(31)
+ wvdwsb=ww(30)
+ welpsb=ww(29)
+ wvdwpsb=ww(28)
+ welpp=ww(27)
+ wvdwpp=ww(26)
+ wscbase=ww(46)
+ wpepbase=ww(47)
+ wscpho=ww(48)
+ wpeppho=ww(49)
+! print *,"KURWA",ww(48)
+! "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "
+! "WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
+! "WELSB ","WBOND ","WANG ","WSBLOC ","WTOR ",&
+! "WTORD ","WCORR ","WCORR3 ","WNULL ","WNULL ",&
+! "WCATPROT ","WCATCAT
+! +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+! +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+! +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+! +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
endif
!
endif
!
@@
-492,7
+519,25
@@
allocate(ww(max_eneW))
weights(21)=wsccor
weights(42)=wcatprot
weights(41)=wcatcat
weights(21)=wsccor
weights(42)=wcatprot
weights(41)=wcatcat
-
+ weights(26)= wvdwpp_nucl
+
+ weights(27) =welpp
+ weights(28) =wvdwpsb
+ weights(29) =welpsb
+ weights(30) =wvdwsb
+ weights(31) =welsb
+ weights(32) =wbond_nucl
+ weights(33) =wang_nucl
+ weights(34) =wsbloc
+ weights(35) =wtor_nucl
+ weights(36) =wtor_d_nucl
+ weights(37) =wcorr_nucl
+ weights(38) =wcorr3_nucl
+ weights(41) =wcatcat
+ weights(42) =wcatprot
+ weights(46) =wscbase
+ weights(47) =wscpho
+ weights(48) =wpeppho
! el--------
call card_concat(controlcard,.false.)
! el--------
call card_concat(controlcard,.false.)