From 5106021063a73b112635d877cd961235bbc15027 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 5 Nov 2013 20:30:19 +0100 Subject: [PATCH] Debug part 8 --- source/wham/src/COMMON.ALLPARM | 16 ++++++------ source/wham/src/store_parm.F | 54 +++++++++++++++++++++++++--------------- 2 files changed, 42 insertions(+), 28 deletions(-) diff --git a/source/wham/src/COMMON.ALLPARM b/source/wham/src/COMMON.ALLPARM index 3cf2c2f..6535a31 100644 --- a/source/wham/src/COMMON.ALLPARM +++ b/source/wham/src/COMMON.ALLPARM @@ -9,20 +9,20 @@ & polthet_all(0:3,-ntyp:ntyp,max_parm), & gthet_all(3,-ntyp:ntyp,max_parm),theta0_all(-ntyp:ntyp,max_parm), & sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm), - & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm), - & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm), + & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,2,max_parm), + & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,2,max_parm), & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm), & censc_all(3,maxlob,-ntyp:ntyp,max_parm), & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm), diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F index f595856..6b7769c 100644 --- a/source/wham/src/store_parm.F +++ b/source/wham/src/store_parm.F @@ -84,32 +84,40 @@ c Store bond angle parameters do i=1,ntyp1 ithetyp_all(i,iparm)=ithetyp(i) enddo - do i=1,maxthetyp1 - do j=1,maxthetyp1 - do k=1,maxthetyp1 - aa0thet_all(i,j,k,iparm)=aa0thet(i,j,k) + do iblock=1,2 + do i=-maxthetyp1,maxthetyp1 + do j=-maxthetyp1,maxthetyp1 + do k=-maxthetyp1,maxthetyp1 + aa0thet_all(i,j,k,iblock,iparm)=aa0thet(i,j,k,iblock) do l=1,ntheterm - aathet_all(l,i,j,k,iparm)=aathet(l,i,j,k) + aathet_all(l,i,j,k,iblock,iparm)=aathet(l,i,j,k,iblock) enddo do l=1,ntheterm2 do m=1,nsingle - bbthet_all(m,l,i,j,k,iparm)=bbthet(m,l,i,j,k) - ccthet_all(m,l,i,j,k,iparm)=ccthet(m,l,i,j,k) - ddthet_all(m,l,i,j,k,iparm)=ddthet(m,l,i,j,k) - eethet_all(m,l,i,j,k,iparm)=eethet(m,l,i,j,k) + bbthet_all(m,l,i,j,k,iblock,iparm)= + & bbthet(m,l,i,j,k,iblock) + ccthet_all(m,l,i,j,k,iblock,iparm)= + & ccthet(m,l,i,j,k,iblock) + ddthet_all(m,l,i,j,k,iblock,iparm)= + & ddthet(m,l,i,j,k,iblock) + eethet_all(m,l,i,j,k,iblock,iparm)= + & eethet(m,l,i,j,k,iblock) enddo enddo do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - ffthet_all(mm,m,l,i,j,k,iparm)=ffthet(mm,m,l,i,j,k) - ggthet_all(mm,m,l,i,j,k,iparm)=ggthet(mm,m,l,i,j,k) + ffthet_all(mm,m,l,i,j,k,iblock,iparm)= + & ffthet(mm,m,l,i,j,k,iblock) + ggthet_all(mm,m,l,i,j,k,iblock,iparm)= + & ggthet(mm,m,l,i,j,k,iblock) enddo enddo enddo enddo enddo enddo + enddo #endif #ifdef CRYST_SC c Store the sidechain rotamer parameters @@ -340,19 +348,24 @@ c Restore bond angle parameters do i=1,ntyp1 ithetyp(i)=ithetyp_all(i,iparm) enddo - do i=1,maxthetyp1 - do j=1,maxthetyp1 - do k=1,maxthetyp1 - aa0thet(i,j,k)=aa0thet_all(i,j,k,iparm) + do iblock=1,2 + do i=-maxthetyp1,maxthetyp1 + do j=-maxthetyp1,maxthetyp1 + do k=-maxthetyp1,maxthetyp1 + aa0thet(i,j,k,iblock)=aa0thet_all(i,j,k,iblock,iparm) do l=1,ntheterm - aathet(l,i,j,k)=aathet_all(l,i,j,k,iparm) + aathet(l,i,j,k,iblock)=aathet_all(l,i,j,k,iblock,iparm) enddo do l=1,ntheterm2 do m=1,nsingle - bbthet(m,l,i,j,k)=bbthet_all(m,l,i,j,k,iparm) - ccthet(m,l,i,j,k)=ccthet_all(m,l,i,j,k,iparm) - ddthet(m,l,i,j,k)=ddthet_all(m,l,i,j,k,iparm) - eethet(m,l,i,j,k)=eethet_all(m,l,i,j,k,iparm) + bbthet(m,l,i,j,k,iblock)= + & bbthet_all(m,l,i,j,k,iblock,iparm) + ccthet(m,l,i,j,k,iblock)= + & ccthet_all(m,l,i,j,k,iblock,iparm) + ddthet(m,l,i,j,k,iblock)= + & ddthet_all(m,l,i,j,k,iblock,iparm) + eethet(m,l,i,j,k,iblock)= + & eethet_all(m,l,i,j,k,iblock,iparm) enddo enddo do l=1,ntheterm3 @@ -366,6 +379,7 @@ c Restore bond angle parameters enddo enddo enddo + enddo #endif c Restore the sidechain rotamer parameters #ifdef CRYST_SC -- 1.7.9.5