From fedf2b217113800a15f367e111e2dbcad4a3c92c Mon Sep 17 00:00:00 2001
From: Miha <mihaf@hapi.(none)>
Date: Thu, 06 Feb 2014 17:39:37 +0000
Subject: [PATCH] Polymers thermicaly move now! HArmonic potential added.
---
src/timestep.c | 50 ++++++++++++++++++++++++++++++++++++++++++++------
1 files changed, 44 insertions(+), 6 deletions(-)
diff --git a/src/timestep.c b/src/timestep.c
index 829faec..0ce9372 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -5,11 +5,33 @@
#include "general.h"
#include "timestep.h"
#include "vertexmove.h"
+#include "bondflip.h"
+#include "frame.h"
+#include "io.h"
+
+ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations){
+ ts_uint i, j;
+
+ centermass(vesicle);
+ cell_occupation(vesicle);
+ ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
+ for(i=0;i<inititer+iterations;i++){
+ for(j=0;j<mcsweeps;j++){
+ single_timestep(vesicle);
+ }
+ centermass(vesicle);
+ cell_occupation(vesicle);
+ if(i>inititer){
+ write_vertex_xml_file(vesicle,i-inititer);
+ }
+ }
+ return TS_SUCCESS;
+}
ts_bool single_timestep(ts_vesicle *vesicle){
ts_bool retval;
ts_double rnvec[3];
- ts_uint i;
+ ts_uint i,j,b;
for(i=0;i<vesicle->vlist->n;i++){
rnvec[0]=drand48();
rnvec[1]=drand48();
@@ -17,16 +39,32 @@
retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
}
- for(i=0;i<vesicle->blist->n;i++){
- rnvec[0]=drand48();
+// ts_int cnt=0;
+ for(i=0;i<3*vesicle->vlist->n;i++){
+//why is rnvec needed in bondflip?
+/* rnvec[0]=drand48();
rnvec[1]=drand48();
rnvec[2]=drand48();
+*/
+ b=rand() % vesicle->blist->n;
//find a bond and return a pointer to a bond...
//call single_bondflip_timestep...
-// retval=single_bondflip_timestep(vesicle,&vesicle->blist.bond[i],rnvec);
-
- }
+ retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
+// if(retval==TS_SUCCESS) cnt++;
+ }
+ for(i=0;i<vesicle->poly_list->n;i++){
+ for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){
+ rnvec[0]=drand48();
+ rnvec[1]=drand48();
+ rnvec[2]=drand48();
+ retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec);
+ }
+
+ }
+
+// printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0);
+ if(retval);
return TS_SUCCESS;
}
--
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