From 36addbc39e3d1a9da88959b6c07af9438402b016 Mon Sep 17 00:00:00 2001 From: Thomas White Date: Wed, 25 Nov 2009 15:19:11 +0100 Subject: Make Debye-Waller parameter optional --- src/sfac.c | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) (limited to 'src/sfac.c') diff --git a/src/sfac.c b/src/sfac.c index c2ccc1bc..e70bc750 100644 --- a/src/sfac.c +++ b/src/sfac.c @@ -394,6 +394,7 @@ double complex *get_reflections(struct molecule *mol, double en) signed int h, k, l; //double tscat = 0.0; //double F00; + const int do_thermal = 1; cell_get_reciprocal(mol->cell, &asx, &asy, &asz, &bsx, &bsy, &bsz, @@ -437,7 +438,11 @@ double complex *get_reflections(struct molecule *mol, double en) } sfac = get_sfac(spec->species, s, en); - F += sfac * contrib * exp(-2.0 * spec->B[j] * s); + F += sfac * contrib; + + if ( do_thermal ) { + F *= exp(-2.0 * spec->B[j] * s); + } } -- cgit v1.2.3