From dbb0c0d7829893e0653c15ad74f2ae8a98bf3ea5 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 6 Dec 2012 13:19:21 +0100 Subject: [PATCH] bugfix w whamie w parmreadzie --- source/unres/src_MD-M/energy_p_new_barrier.F | 4 +++- source/unres/src_MD-M/parmread.F | 6 ++++-- source/wham/src-M/energy_p_new.F | 11 ++++++++--- source/wham/src-M/molread_zs.F | 4 ++++ source/wham/src-M/parmread.F | 4 +++- 5 files changed, 22 insertions(+), 7 deletions(-) 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 e435753..97986d2 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2938,7 +2938,9 @@ cd & 1.0D0/dsqrt(rrmij),evdwij,eesij, cd & xmedi,ymedi,zmedi,xj,yj,zj if (energy_dec) then - write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij + write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') + &'evdw1',i,j,evdwij + &,iteli,itelj,aaa,evdw1 write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij endif diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 61b17cc..44998e3 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -940,8 +940,10 @@ C bpp (i,j)=-2.0D0*epp(i,j)*rri ael6(i,j)=elpp6(i,j)*4.2D0**6 ael3(i,j)=elpp3(i,j)*4.2D0**3 +c lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) +c lprint=.false. enddo enddo C @@ -1140,7 +1142,7 @@ C bad(i,1)=-2*eps_scp(i,1)*rscp(i,1)**6 bad(i,2)=-2*eps_scp(i,2)*rscp(i,2)**6 enddo - lprint=.true. +c lprint=.true. if (lprint) then write (iout,*) "Parameters of SC-p interactions:" do i=1,ntyp @@ -1148,7 +1150,7 @@ C & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2) enddo endif - lprint=.false. +c lprint=.false. #endif C C Define the constants of the disulfide bridge diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index b266ab4..00ed59c 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -1916,6 +1916,11 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg) ees=ees+eesij evdw1=evdw1+evdwij +c write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') +c &'evdw1',i,j,evdwij +c &,iteli,itelj,aaa,evdw1 + + write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)') cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i, cd & 1.0D0/dsqrt(rrmij),evdwij,eesij, @@ -2835,9 +2840,9 @@ C Uncomment following three lines for Ca-p interactions evdw2_14=evdw2_14+e1+e2 endif evdwij=e1+e2 - write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') - & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli), - & bad(itypj,iteli) +c write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)') +c & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli), +c & bad(itypj,iteli) evdw2=evdw2+evdwij if (calc_grad) then C diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F index 48ce189..3e09be5 100644 --- a/source/wham/src-M/molread_zs.F +++ b/source/wham/src-M/molread_zs.F @@ -67,6 +67,10 @@ C Convert sequence to numeric code itel(i)=2 endif enddo + write (iout,*) "ITEL" + do i=1,nres-1 + write (iout,*) i,itype(i),itel(i) + enddo call read_bridge if (with_dihed_constr) then diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index cac4bd6..80ae41d 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -982,8 +982,10 @@ C bpp (i,j)=-2.0D0*epp(i,j)*rri ael6(i,j)=elpp6(i,j)*4.2D0**6 ael3(i,j)=elpp3(i,j)*4.2D0**3 + lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) + lprint=.false. enddo enddo C @@ -1034,7 +1036,7 @@ C---------------------- GB or BP potential ----------------------------- C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp - chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0) + chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) enddo endif if (lprint) then -- 1.7.9.5