From f06f5f9ad1e42a10d6a9367513e66c0c06295de2 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@fe.uni-lj.si>
Date: Wed, 23 Apr 2014 12:18:03 +0000
Subject: [PATCH] Calculating Kc. Needs debugging.
---
src/timestep.c | 117 ++++++++++++++++++++++++++++++++++++++++++++++++++++++----
1 files changed, 108 insertions(+), 9 deletions(-)
diff --git a/src/timestep.c b/src/timestep.c
index 829faec..415be74 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -5,28 +5,127 @@
#include "general.h"
#include "timestep.h"
#include "vertexmove.h"
+#include "bondflip.h"
+#include "frame.h"
+#include "io.h"
+#include "stats.h"
+#include "sh.h"
+#include "shcomplex.h"
+#include "vesicle.h"
-ts_bool single_timestep(ts_vesicle *vesicle){
+ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
+ ts_uint i, j,k;
+ ts_double r0;
+ ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt;
+ ts_ulong epochtime;
+ FILE *fd1;
+// char filename[255];
+ FILE *fd=fopen("statistics.csv","w");
+ if(fd==NULL){
+ fatal("Cannot open statistics.csv file for writing",1);
+ }
+ fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3\n");
+ centermass(vesicle);
+ cell_occupation(vesicle);
+ if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
+ for(i=start_iteration;i<inititer+iterations;i++){
+ vmsr=0.0;
+ bfsr=0.0;
+ for(j=0;j<mcsweeps;j++){
+ single_timestep(vesicle, &vmsrt, &bfsrt);
+ vmsr+=vmsrt;
+ bfsr+=bfsrt;
+ }
+ vmsr/=(ts_double)mcsweeps;
+ bfsr/=(ts_double)mcsweeps;
+ centermass(vesicle);
+ cell_occupation(vesicle);
+ ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
+ dump_state(vesicle,i);
+ if(i>=inititer){
+ write_vertex_xml_file(vesicle,i-inititer);
+ write_master_xml_file("test.pvd");
+ epochtime=get_epoch();
+ gyration_eigen(vesicle, &l1, &l2, &l3);
+ vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet!
+ get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason).
+ r0=getR0(vesicle);
+ if(vesicle->sphHarmonics!=NULL){
+ preparationSh(vesicle,r0);
+ //calculateYlmi(vesicle);
+ calculateUlmComplex(vesicle);
+ storeUlmComplex2(vesicle);
+ saveAvgUlm2(vesicle);
+ calculateKc(vesicle);
+ fd1=fopen("state.dat","w");
+ fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle));
+ for(k=0;k<vesicle->vlist->n;k++){
+ fprintf(fd1,"%e %e %e %e %e\n",
+ vesicle->vlist->vtx[k]->x,
+ vesicle->vlist->vtx[k]->y,
+ vesicle->vlist->vtx[k]->z,
+ vesicle->vlist->vtx[k]->solAngle,
+ vesicle->vlist->vtx[k]->relR
+ );
+ }
+ fclose(fd1);
+ }
+
+ fprintf(fd, "%lu %u %e %e %1.16e %1.16e %1.16e %1.16e %1.16e\n",epochtime,i,vmsr,bfsr,volume, area,l1,l2,l3);
+ fflush(fd);
+ // sprintf(filename,"timestep-%05d.pov",i-inititer);
+ // write_pov_file(vesicle,filename);
+ }
+ }
+ fclose(fd);
+ return TS_SUCCESS;
+}
+
+ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
ts_bool retval;
ts_double rnvec[3];
- ts_uint i;
+ ts_uint i,j,b;
+ ts_uint vmsrcnt=0;
for(i=0;i<vesicle->vlist->n;i++){
rnvec[0]=drand48();
rnvec[1]=drand48();
rnvec[2]=drand48();
retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
+ if(retval==TS_SUCCESS) vmsrcnt++;
}
- for(i=0;i<vesicle->blist->n;i++){
- rnvec[0]=drand48();
- rnvec[1]=drand48();
- rnvec[2]=drand48();
+ ts_int bfsrcnt=0;
+ for(i=0;i<3*vesicle->vlist->n;i++){
+ 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) bfsrcnt++;
+ }
+ 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);
+ }
+ }
+
+
+ for(i=0;i<vesicle->filament_list->n;i++){
+ for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
+ rnvec[0]=drand48();
+ rnvec[1]=drand48();
+ rnvec[2]=drand48();
+ retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_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);
+ *vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
+ *bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
return TS_SUCCESS;
}
--
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