From 570baab87a562b1d5cfe02efe6fb3afe7491ecc5 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 5 Nov 2013 21:02:11 +0100 Subject: [PATCH] Debug part 10 --- source/wham/src/COMMON.ALLPARM | 54 ++++++++++++++++++++++++---------------- source/wham/src/store_parm.F | 28 ++++++++++++++++----- 2 files changed, 55 insertions(+), 27 deletions(-) diff --git a/source/wham/src/COMMON.ALLPARM b/source/wham/src/COMMON.ALLPARM index 61b2150..7befaa1 100644 --- a/source/wham/src/COMMON.ALLPARM +++ b/source/wham/src/COMMON.ALLPARM @@ -7,24 +7,35 @@ & athet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm), & bthet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm), & polthet_all(0:3,-ntyp:ntyp,max_parm), - & gthet_all(3,-ntyp:ntyp,max_parm), - & theta0_all(-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,maxthetyp1,2,max_parm), - & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,2, - & max_parm), - & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,2,max_parm), - & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,2,max_parm), - & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,2,max_parm), - & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,2,max_parm), - & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,2,max_parm), - & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,2,max_parm), + & aa0thet_all(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & aathet_all(maxtheterm,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm), + & bbthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm), + & ccthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + &-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & ffthet_all1(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,max_parm), + & ggthet_all1(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,max_parm), + & ffthet_all2(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,max_parm), + & ggthet_all2(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,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), @@ -63,8 +74,8 @@ & ss_depth_all(max_parm),ht_all(max_parm), & akcm_all(max_parm),akth_all(max_parm),akct_all(max_parm), & v1ss_all(max_parm),v2ss_all(max_parm),v3ss_all(max_parm), - & v1sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm), - & v2sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm) + & v1sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm), + & v2sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm) integer nlob_all(ntyp1,max_parm), & nlor_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), @@ -73,10 +84,11 @@ & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor, & -maxtor:maxtor,2,max_parm), & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm), - & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm), + & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm), & ntheterm2_all(max_parm),ntheterm3_all(max_parm), & nsingle_all(max_parm),ndouble_all(max_parm), - & nntheterm_all(max_parm),nterm_sccor_all(max_parm,ntyp,ntyp) + & nntheterm_all(max_parm), + &nterm_sccor_all(-ntyp:ntyp,-ntyp:ntyp,max_parm) common /allparm/ ww_all,vbldp0_all,akp_all,vbldsc0_all,aksc_all, & abond0_all,aa0thet_all,aathet_all,bbthet_all,ccthet_all, & ddthet_all,eethet_all,ffthet_all,ggthet_all, diff --git a/source/wham/src/store_parm.F b/source/wham/src/store_parm.F index 6b7769c..acac0c3 100644 --- a/source/wham/src/store_parm.F +++ b/source/wham/src/store_parm.F @@ -107,10 +107,17 @@ c Store bond angle parameters do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - 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) + if (iblock.eq.1) then + ffthet_all1(mm,m,l,i,j,k,iparm)= + & ffthet(mm,m,l,i,j,k,iblock) + ggthet_all1(mm,m,l,i,j,k,iparm)= + &ggthet(mm,m,l,i,j,k,iblock) + else + ffthet_all2(mm,m,l,i,j,k,iparm)= + & ffthet(mm,m,l,i,j,k,iblock) + ggthet_all2(mm,m,l,i,j,k,iparm)= + &ggthet(mm,m,l,i,j,k,iblock) + endif enddo enddo enddo @@ -371,8 +378,17 @@ c Restore bond angle parameters do l=1,ntheterm3 do m=1,ndouble do mm=1,ndouble - ffthet(mm,m,l,i,j,k)=ffthet_all(mm,m,l,i,j,k,iparm) - ggthet(mm,m,l,i,j,k)=ggthet_all(mm,m,l,i,j,k,iparm) + if (iblock.eq.1) then + ffthet(mm,m,l,i,j,k,iblock)= + &ffthet_all1(mm,m,l,i,j,k,iparm) + ggthet(mm,m,l,i,j,k,iblock)= + &ggthet_all1(mm,m,l,i,j,k,iparm) + else + ffthet(mm,m,l,i,j,k,iblock)= + &ffthet_all2(mm,m,l,i,j,k,iparm) + ggthet(mm,m,l,i,j,k,iblock)= + &ggthet_all2(mm,m,l,i,j,k,iparm) + endif enddo enddo enddo -- 1.7.9.5