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little more tersoff ...
author
hackbard
<hackbard>
Wed, 16 Aug 2006 15:22:32 +0000
(15:22 +0000)
committer
hackbard
<hackbard>
Wed, 16 Aug 2006 15:22:32 +0000
(15:22 +0000)
Makefile
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moldyn.c
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diff --git
a/Makefile
b/Makefile
index
7096b48
..
3c8fcd1
100644
(file)
--- a/
Makefile
+++ b/
Makefile
@@
-1,5
+1,5
@@
CC=gcc
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
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
(file)
--- 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) {
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;
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));
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
}
}
else