From 5f688b854f9eaf96c250e1c14aa6abf8e4349b5b Mon Sep 17 00:00:00 2001
From: David van der Spoel <spoel@anfinsen.bmc.uu.se>
Date: Wed, 14 Jul 2010 09:44:02 +0200
Subject: [PATCH] Added citation for scattering factors. Used in g_rdf only.

---
 src/gmxlib/copyrite.c | 5 +++++
 src/tools/gmx_rdf.c   | 3 +++
 2 files changed, 8 insertions(+)

diff --git a/src/gmxlib/copyrite.c b/src/gmxlib/copyrite.c
index 51fb671a28..2dd00d2851 100644
--- a/src/gmxlib/copyrite.c
+++ b/src/gmxlib/copyrite.c
@@ -318,6 +318,11 @@ void please_cite(FILE *fp,const char *key)
       "SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models",
       "J. Comp. Chem.",
       13, 1992, "952-962" },
+    { "Cromer1968a",
+      "D. T. Cromer & J. B. Mann",
+      "X-ray scattering factors computed from numerical Hartree-Fock wave functions",
+      "Acta Cryst. A",
+      24, 1968, "321" },
     { "Barth95a",
       "E. Barth and K. Kuczera and B. Leimkuhler and R. D. Skeel",
       "Algorithms for Constrained Molecular Dynamics",
diff --git a/src/tools/gmx_rdf.c b/src/tools/gmx_rdf.c
index 82818a857d..e19fe54837 100644
--- a/src/tools/gmx_rdf.c
+++ b/src/tools/gmx_rdf.c
@@ -729,6 +729,9 @@ int gmx_rdf(int argc,char *argv[])
 		    NFILE,fnm,NPA,pa,asize(desc),desc,0,NULL,&oenv);
 
   bSQ   = opt2bSet("-sq",NFILE,fnm);
+  if (bSQ)
+    please_cite(stdout,"Cromer1968a");
+
   bRDF  = opt2bSet("-o",NFILE,fnm) || !bSQ;
   if (bSQ || bCM || closet[0][0]!='n' || rdft[0][0]=='m' || rdft[0][6]=='m') {
     fnTPS = ftp2fn(efTPS,NFILE,fnm);
-- 
2.11.4.GIT