From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 13 Feb 2008 11:52:18 +0000 (+0100)
Subject: added insertion type controled by config.h
X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=f939e7a6413390ca309302bb145434d68daeca10;p=physik%2Fposic.git

added insertion type controled by config.h
---

diff --git a/config.h b/config.h
index f43f006..c46bca1 100644
--- a/config.h
+++ b/config.h
@@ -16,7 +16,7 @@
 
 // insertrun
 
-#define INS_RUNS	620
+#define INS_RUNS	600
 #define INS_ATOMS 	10
 
 #define INS_CARBON	/* comment for silicon */
@@ -31,12 +31,21 @@
  #define INS_BRAND	0
 #endif
 
-//#define INS_LENX	(1*ALBE_LC_SIC)
-//#define INS_LENY	(1*ALBE_LC_SIC)
-//#define INS_LENZ	(1*ALBE_LC_SIC)
-#define INS_LENX	(31*ALBE_LC_SI)
-#define INS_LENY	(31*ALBE_LC_SI)
-#define INS_LENZ	(31*ALBE_LC_SI)
+#define INS_RAND	0
+//#define INS_HEXA	1
+//#define INS_TETRA	2
+//#define INS_110DB	3
+
+#define INS_ATTR	ATOM_ATTR_HB				// heat bath
+//#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB		// + vis bonds
+//#define INS_ATTR	ATOM_ATTR_HB|ATOM_ATTR_VB|ATOM_ATTR_FP	// + fixed pos
+
+//#define INS_LENX	(12*ALBE_LC_SIC)
+//#define INS_LENY	(12*ALBE_LC_SIC)
+//#define INS_LENZ	(12*ALBE_LC_SIC)
+#define INS_LENX	(9*ALBE_LC_SI)
+#define INS_LENY	(9*ALBE_LC_SI)
+#define INS_LENZ	(9*ALBE_LC_SI)
 #define INS_OFFSET	(ALBE_LC_SI/8.0)
 
 #define INS_R_C		1.5
@@ -49,7 +58,7 @@
 #define POST_RUNS	430
 #define POST_DELTA_TC	1.0
 #define POST_DT		1.0
-#define POST_RELAX	50
+#define POST_RELAX	100
 #define POST_TAU	1.0
 
 // log
diff --git a/sic.c b/sic.c
index fb20a56..cea4c39 100644
--- a/sic.c
+++ b/sic.c
@@ -51,32 +51,32 @@ int insert_atoms(t_moldyn *moldyn) {
 	for(j=0;j<INS_ATOMS;j++) {
 		run=1;
 		while(run) {
+#ifdef INS_TETRA
 			// tetrahedral
-			/*
 			r.x=0.0;
 			r.y=0.0;
 			r.z=0.0;
-			*/
+#endif
+#ifdef INS_HEXA
 			// hexagonal
-			/*
 			r.x=-1.0/8.0*ALBE_LC_SI;
 			r.y=-1.0/8.0*ALBE_LC_SI;
 			r.z=1.0/8.0*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_110DB
 			// 110 dumbbell
-			/*
 			r.x=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.y=(-0.5+0.25+0.125)*ALBE_LC_SI;
 			r.z=(-0.5+0.25)*ALBE_LC_SI;
 			md->atom[4372].r.x=(-0.5+0.125+0.125)*ALBE_LC_SI;
 			md->atom[4372].r.y=(-0.5+0.125+0.125)*ALBE_LC_SI;
-			*/
+#endif
+#ifdef INS_RAND
 			// random
-			//
 			r.x=(rand_get_double(&(moldyn->random))-0.5)*INS_LENX;
 			r.y=(rand_get_double(&(moldyn->random))-0.5)*INS_LENY;
 			r.z=(rand_get_double(&(moldyn->random))-0.5)*INS_LENZ;
-			//
+#endif
 			// offset
 			r.x+=INS_OFFSET;
 			r.y+=INS_OFFSET;
@@ -101,8 +101,7 @@ int insert_atoms(t_moldyn *moldyn) {
 		}
 		add_atom(moldyn,INS_TYPE,INS_MASS,INS_BRAND,
 		         ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|\
-			 //ATOM_ATTR_HB|ATOM_ATTR_VB,
-			 ATOM_ATTR_HB,
+			 INS_ATTR,
 		         &r,&v);
 		printf(" %02d: atom %d | %f %f %f | %f\n",
 		       j,moldyn->count-1,r.x,r.y,r.z,dmin);
@@ -164,7 +163,7 @@ int sic_hook(void *moldyn,void *hook_params) {
 			dt=md->t_avg-md->t_ref;
 			if(dt<0)
 				dt=-dt;
-			if(dt>INS_DELTA_TC)
+			if(dt>POST_DELTA_TC)
 				break;
 			/* decrease temperature */
 			hp->postrun_count+=1;