From 40861d754229b6858ca997cebffbc084b5840e51 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 1 Apr 2016 21:25:39 +0200 Subject: [PATCH] first and last GLY in seq gives correct energy in unres and wham --- source/cluster/wham/src-M/readrtns.F | 4 ++-- source/cluster/wham/src/readrtns.F | 4 ++-- source/unres/src_MD/readrtns.F | 4 ++-- source/wham/src/molread_zs.F | 4 ++-- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F index e33b6d6..4b14b66 100644 --- a/source/cluster/wham/src-M/readrtns.F +++ b/source/cluster/wham/src-M/readrtns.F @@ -208,7 +208,7 @@ C Convert sequence to numeric code do i=1,nres itype(i)=rescode(i,sequence(i),iscode) enddo - if (itype(2).eq.10) then + if (itype(2).eq.10.and.itype(1).eq.ntyp1) then write (iout,*) & "Glycine is the first full residue, initial dummy deleted" do i=1,nres @@ -216,7 +216,7 @@ C Convert sequence to numeric code enddo nres=nres-1 endif - if (itype(nres).eq.10) then + if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then write (iout,*) & "Glycine is the last full residue, terminal dummy deleted" nres=nres-1 diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F index 43d0dc3..4a6d6e7 100644 --- a/source/cluster/wham/src/readrtns.F +++ b/source/cluster/wham/src/readrtns.F @@ -242,7 +242,7 @@ C Convert sequence to numeric code do i=1,nres itype(i)=rescode(i,sequence(i),iscode) enddo - if (itype(2).eq.10) then + if (itype(2).eq.10.and.itype(1).eq.ntyp1) then write (iout,*) & "Glycine is the first full residue, initial dummy deleted" do i=1,nres @@ -250,7 +250,7 @@ C Convert sequence to numeric code enddo nres=nres-1 endif - if (itype(nres).eq.10) then + if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then write (iout,*) & "Glycine is the last full residue, terminal dummy deleted" nres=nres-1 diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index 29253b3..fd00153 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -956,7 +956,7 @@ C Convert sequence to numeric code do i=1,nres itype(i)=rescode(i,sequence(i),iscode) enddo - if (itype(2).eq.10) then + if (itype(2).eq.10.and.itype(1).eq.ntyp1) then write (iout,*) & "Glycine is the first full residue, initial dummy deleted" do i=1,nres @@ -964,7 +964,7 @@ C Convert sequence to numeric code enddo nres=nres-1 endif - if (itype(nres).eq.10) then + if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then write (iout,*) & "Glycine is the last full residue, terminal dummy deleted" nres=nres-1 diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F index 534e6df..cdc6f45 100644 --- a/source/wham/src/molread_zs.F +++ b/source/wham/src/molread_zs.F @@ -48,7 +48,7 @@ C Convert sequence to numeric code do i=1,nres itype(i)=rescode(i,sequence(i),iscode) enddo - if (itype(2).eq.10) then + if (itype(2).eq.10.and.itype(1).eq.ntyp1) then write (iout,*) & "Glycine is the first full residue, initial dummy deleted" do i=1,nres @@ -56,7 +56,7 @@ C Convert sequence to numeric code enddo nres=nres-1 endif - if (itype(nres).eq.10) then + if (itype(nres-1).eq.10.and.itype(nres).eq.ntyp1) then write (iout,*) & "Glycine is the last full residue, terminal dummy deleted" nres=nres-1 -- 1.7.9.5