From a60cf8edb4a3e46f42d39c96fcc817cb44d7a5c5 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Wed, 31 Jan 2018 20:49:09 +0100 Subject: [PATCH] multichain geomout corrected --- source/cluster/wham/src-M/geomout.F | 7 ++++--- source/unres/src_MD-M/geomout.F | 8 +++++--- source/xdrfpdb/src-M/geomout.F | 10 ++++++---- 3 files changed, 15 insertions(+), 10 deletions(-) diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F index 4ef656f..457b3cf 100644 --- a/source/cluster/wham/src-M/geomout.F +++ b/source/cluster/wham/src-M/geomout.F @@ -10,7 +10,8 @@ include 'COMMON.SBRIDGE' include 'COMMON.TEMPFAC' character*50 tytul - character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/ + character*1 chainid(26) /'A','B','C','D','E','F','G','H','I','J', + & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/ dimension ica(maxres) write (ipdb,'(3a,1pe15.5,a,0pf7.2)') 'REMARK ',tytul(:20), & ' ENERGY ',etot,' RMS ',rmsd @@ -27,11 +28,11 @@ ires=ires+1 iatom=iatom+1 ica(i)=iatom - write (ipdb,10) iatom,restyp(iti),chainid(ichain), + write (ipdb,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)), & ires,(c(j,i),j=1,3),1.0d0,tempfac(1,i) if (iti.ne.10) then iatom=iatom+1 - write (ipdb,20) iatom,restyp(iti),chainid(ichain), + write (ipdb,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)), & ires,(c(j,nres+i),j=1,3),1.0d0,tempfac(2,i) endif endif diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F index ec3ae46..80d904d 100644 --- a/source/unres/src_MD-M/geomout.F +++ b/source/unres/src_MD-M/geomout.F @@ -10,7 +10,9 @@ include 'COMMON.DISTFIT' include 'COMMON.MD' character*50 tytul - character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/ + character*1 chainid(26) /'A','B','C','D','E','F','G','H','I','J', + & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/ + dimension ica(maxres) write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot cmodel write (iunit,'(a5,i6)') 'MODEL',1 @@ -106,11 +108,11 @@ cmodel write (iunit,'(a5,i6)') 'MODEL',1 iatom=iatom+1 ica(i)=iatom if (iti.ne.ntyp1) then - write (iunit,10) iatom,restyp(iti),chainid(ichain), + write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)), & ires,(c(j,i),j=1,3),vtot(i) if (iti.ne.10) then iatom=iatom+1 - write (iunit,20) iatom,restyp(iti),chainid(ichain), + write (iunit,20) iatom,restyp(iti),chainid(1+mod(ichain/2,26)), & ires,(c(j,nres+i),j=1,3), & vtot(i+nres) endif diff --git a/source/xdrfpdb/src-M/geomout.F b/source/xdrfpdb/src-M/geomout.F index e356fd2..4b871b8 100644 --- a/source/xdrfpdb/src-M/geomout.F +++ b/source/xdrfpdb/src-M/geomout.F @@ -10,7 +10,8 @@ c include 'COMMON.DISTFIT' c include 'COMMON.MD' character*50 tytul - character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/ + character*1 chainid(26) /'A','B','C','D','E','F','G','H','I','J', + & 'K','L','M','N','O','P','Q','R','S','T','U','V','W','X','Y','Z'/ dimension ica(maxres) write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot cmodel write (iunit,'(a5,i6)') 'MODEL',1 @@ -102,12 +103,13 @@ c endif ires=ires+1 iatom=iatom+1 ica(i)=iatom - write (iunit,10) iatom,restyp(iti),chainid(ichain), + write (iunit,10) iatom,restyp(iti),chainid(1+mod(ichain/2,26)), & ires,(c(j,i),j=1,3)!,vtot(i) if (iti.ne.10) then iatom=iatom+1 - write (iunit,20) iatom,restyp(iti),chainid(ichain), - & ires,(c(j,nres+i),j=1,3)!, + write (iunit,20) iatom,restyp(iti), + & chainid(1+mod(ichain/2,26)),ires,(c(j,nres+i),j=1,3) +!, ! & vtot(i+nres) endif endif -- 1.7.9.5