From: hackbard <hackbard>
Date: Wed, 16 Aug 2006 15:22:32 +0000 (+0000)
Subject: little more tersoff ...
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=d445878769b7fcc15959d2d10f2eeced803c5487;p=physik%2Fposic.git

little more tersoff ...
---

diff --git a/Makefile b/Makefile
index 7096b48..3c8fcd1 100644
--- a/Makefile
+++ b/Makefile
@@ -1,5 +1,5 @@
 CC=gcc
-CFLAGS=-Wall -DSIMPLE_TESTING
+CFLAGS=-Wall #-DSIMPLE_TESTING
 LDFLAGS=-lm
 
 OBJS=init/init.o visual/visual.o math/math.o random/random.o list/list.o
diff --git a/moldyn.c b/moldyn.c
index dc2dd8e..1b52a56 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -998,6 +998,14 @@ int tersoff(t_moldyn *moldyn) {
 			v3_sub(&dist_ij,btom,&(atom[i]));
 			d_ij=v3_norm(&dist_ij);
 			if(d_ij<=S) {
+
+				S=;
+				R=;
+				A=;
+				lambda=;
+				B=;
+				mu=;
+
 				if(d_ij<=R) {
 					f_c=1.0;
 					df_c=0.0;
@@ -1007,6 +1015,8 @@ int tersoff(t_moldyn *moldyn) {
 					arg1=PI*(d_ij-R)/s_r;
 					f_c=0.5+0.5*cos(arg1);
 					df_c=-0.5*sin(arg1)*(PI/(s_r*d_ij));
+					f_r=A*exp(-lambda*d_ij);
+					f_a=-B*exp(-mu*d_ij);
 				}
 			}
 			else