From 0d0dff4d3cbdd0d316d1df18a46f271fd48e54db Mon Sep 17 00:00:00 2001 From: Tjerk Straatsma Date: Wed, 12 Jan 2011 19:14:47 +0000 Subject: [PATCH] Write charges in temp field --- src/prepar/pre_mkrst.F | 2 +- src/prepar/pre_wrtpdb.F | 5 +++-- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/src/prepar/pre_mkrst.F b/src/prepar/pre_mkrst.F index b6fa654027..305592e034 100644 --- a/src/prepar/pre_mkrst.F +++ b/src/prepar/pre_mkrst.F @@ -741,7 +741,7 @@ c + int_mb(i_num),dbl_mb(i_mas), + mat,byte_mb(i_csa),int_mb(i_sat),int_mb(i_sgm),int_mb(i_sml), + int_mb(i_sfr), - + dbl_mb(i_xs),dbl_mb(i_vs),msa,nsa,byte_mb(i_cwa), + + dbl_mb(i_xs),dbl_mb(i_vs),dbl_mb(i_qsa),msa,nsa,byte_mb(i_cwa), + int_mb(i_wat),dbl_mb(i_xw),dbl_mb(i_vw), + mwm,mwa,nwm,nwa,dbl_mb(i_xwc),dbl_mb(i_vwc),mwmc,nwmc,slvnam, + iropt,irrand,nxrep,nyrep,nzrep,drep,msb,nsb,int_mb(i_isb),zdist, diff --git a/src/prepar/pre_wrtpdb.F b/src/prepar/pre_wrtpdb.F index 3cfdd8dd9f..7b63f02e2c 100644 --- a/src/prepar/pre_wrtpdb.F +++ b/src/prepar/pre_wrtpdb.F @@ -1,6 +1,6 @@ logical function pre_wrtpdb(lfnout,lfnpdb,lrgpdb,filpdb,iopt,box, + num,amass,mat, - + csa,isat,isgm,imol,ifra,xs,vs,msa,nsa, + + csa,isat,isgm,imol,ifra,xs,vs,qsa,msa,nsa, + cwa,iwat,xw,vw,mwm,mwa,nwm,nwa, + xwc,vwc,mwmc,nwmc,slvnam,iropt,irrand,nxrep,nyrep,nzrep,drep, + msb,nsb,idsb,rdist,nskip,iskip,lang,lfnmrg,nmerge,xmerge,filmrg, @@ -26,7 +26,7 @@ c character*16 cwa(mwa),csa(msa) character*3 slvnam real*8 amass(mat),xs(3,msa),vs(3,msa),xw(3,mwa,mwm),vw(3,mwa,mwm) - real*8 xwc(3,mwa,mwmc),vwc(3,mwa,mwmc),box(3) + real*8 xwc(3,mwa,mwmc),vwc(3,mwa,mwmc),box(3),qsa(msa) integer iropt,irrand,nxrep,nyrep,nzrep,nskip real*8 rdist,drep(3),xmerge(3,100) integer msb,nsb,nmols,irenum,invert,nmerge @@ -151,6 +151,7 @@ c write(*,'(5i5)') i,j,k,isgm(i),isgm(j) temp=4.009103873d1*amass(isat(i))* + (vs(1,i)*vs(1,i)+vs(2,i)*vs(2,i)+vs(3,i)*vs(3,i)) if(temp.gt.999.0) temp=999.989 + temp=qsa(i) sname=csa(i)(1:3) if(sname(1:1).eq.'_') sname(1:1)=' ' if(sname(2:2).eq.'_') sname(2:2)=' '