From 11fafa5d1eefeebd32e0996d2544adc39b16d8d1 Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Tue, 19 Aug 2008 00:41:47 +0200
Subject: [PATCH] introduced critical max (didn't help though!)

---
 mdrun.c | 29 ++++++++++++++++++-----------
 mdrun.h |  3 ++-
 2 files changed, 20 insertions(+), 12 deletions(-)

diff --git a/mdrun.c b/mdrun.c
index 31943ef..1368880 100644
--- a/mdrun.c
+++ b/mdrun.c
@@ -459,7 +459,8 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 				imp.amount2=atoi(word[5]);
 				imp.brand1=atoi(word[6]);
 				imp.brand2=atoi(word[7]);
-				imp.cr=atof(word[8]);
+				imp.crmin=atof(word[8]);
+				imp.crmax=atof(word[9]);
 				/* do this later ...
 				for(i=0;i<strlen(word[8]);i++) {
 					switch(word[8][i]) {
@@ -489,8 +490,8 @@ int mdrun_parse_config(t_mdrun *mdrun) {
 					}
 				}
 				*/
-				imp.attr1=ATOM_ATTR_HB|ATOM_ATTR_VA|ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP;
-				imp.attr2=ATOM_ATTR_HB|ATOM_ATTR_VA|ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP;
+				imp.attr1=ATOM_ATTR_HB|ATOM_ATTR_VA|ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_FP;
+				imp.attr2=ATOM_ATTR_HB|ATOM_ATTR_VA|ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_FP;
 				add_stage(mdrun,STAGE_INSERT_MIXED_ATOMS,&imp);
 			}
 
@@ -706,7 +707,7 @@ int insert_mixed_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 	t_insert_mixed_atoms_params *imp;
 	t_atom *atom;
 	double x,x0,y,y0,z,z0;
-	double dmin,d,c;
+	double dmin,d,cmin,cmax;
 	u8 retry;
 	t_3dvec r,v,dist;
 	int i;
@@ -726,7 +727,8 @@ int insert_mixed_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 	v.y=0.0;
 	v.z=0.0;
 
-	c=imp->cr*imp->cr;
+	cmin=imp->crmin*imp->crmin;
+	cmax=imp->crmax*imp->crmax;
 
 	while(imp->amount1|imp->amount2) {
 		if(imp->amount1) {
@@ -745,20 +747,22 @@ int insert_mixed_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 					v3_sub(&dist,&(atom->r),&r);
 					check_per_bound(moldyn,&dist);
 					d=v3_absolute_square(&dist);
-					if(d<c) {
+					if(d<cmin) {
 						retry=1;
 						break;
 					}
 					if(d<dmin)
 						dmin=d;
-					
 				}
+				if(dmin!=1000.0)
+					if(dmin>cmax)
+						retry=1;
 			}
 			add_atom(moldyn,imp->element1,pse_mass[imp->element1],
                                  imp->brand1,imp->attr1,&r,&v);
 			printf("%s (mixed) atom inserted (%d): %f %f %f\n",
                                ME,imp->amount1,r.x,r.y,r.z);
-			printf("  -> d2 = %f/%f\n",dmin,c);
+			printf("  -> d2 = %f/%f/%f\n",dmin,cmin,cmax);
 			imp->amount1-=1;
 		}
 		if(imp->amount2) {
@@ -777,20 +781,22 @@ int insert_mixed_atoms(t_moldyn *moldyn,t_mdrun *mdrun) {
 					v3_sub(&dist,&(atom->r),&r);
 					check_per_bound(moldyn,&dist);
 					d=v3_absolute_square(&dist);
-					if(d<c) {
+					if(d<cmin) {
 						retry=1;
 						break;
 					}
 					if(d<dmin)
 						dmin=d;
-					
 				}
+				if(dmin!=1000.0)
+					if(dmin>cmax)
+						retry=1;
 			}
 			add_atom(moldyn,imp->element2,pse_mass[imp->element2],
                                  imp->brand2,imp->attr2,&r,&v);
 			printf("%s (mixed) atom inserted (%d): %f %f %f\n",
                                ME,imp->amount2,r.x,r.y,r.z);
-			printf("  -> d2 = %f/%f\n",dmin,c);
+			printf("  -> d2 = %f/%f/%f\n",dmin,cmin,cmax);
 			imp->amount2-=1;
 		}
 	}
@@ -950,6 +956,7 @@ int mdrun_hook(void *ptr1,void *ptr2) {
 				stage_print("  -> insert mixed atoms\n\n");
 				imp=stage->params;
 				insert_mixed_atoms(moldyn,mdrun);
+				change_stage=TRUE;
 				break;
 
 
diff --git a/mdrun.h b/mdrun.h
index b1c2e06..acd2331 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -129,7 +129,8 @@ typedef struct s_insert_mixed_atoms_params {
 	u8 brand2;
 	u8 attr1;
 	u8 attr2;
-	double cr;
+	double crmin;
+	double crmax;
 } t_insert_mixed_atoms_params;
 
 #define INS_TOTAL				0x01
-- 
2.39.2