From 1665aaef46e1bf85eb99f709bb596ab4fcc07f59 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Fri, 25 Apr 2014 07:52:42 +0000
Subject: [PATCH] Added extra calculation of Kc from 3<=l<=6
---
src/timestep.c | 42 +++++++++++++++++++++++++++++++++++++-----
1 files changed, 37 insertions(+), 5 deletions(-)
diff --git a/src/timestep.c b/src/timestep.c
index 9ab60fd..a8f0f94 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -9,17 +9,22 @@
#include "frame.h"
#include "io.h"
#include "stats.h"
+#include "sh.h"
+#include "shcomplex.h"
+#include "vesicle.h"
ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
- ts_uint i, j;
+ ts_uint i, j,k;
+ ts_double r0,kc1,kc2,kc3,kc4;
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 lmabda3\n");
+ fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\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);
@@ -42,9 +47,36 @@
write_master_xml_file("test.pvd");
epochtime=get_epoch();
gyration_eigen(vesicle, &l1, &l2, &l3);
- get_area_volume(vesicle, &area,&volume);
- fprintf(fd, "%lu %u %e %e %e %e %e %e %e\n",epochtime,i,vmsr,bfsr,volume, area,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);
+ kc1=calculateKc(vesicle, 2,9);
+ kc2=calculateKc(vesicle, 6,9);
+ kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
+ kc4=calculateKc(vesicle, 3,6);
+
+ 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 %1.16e %1.16e %1.16e %1.16e\n",epochtime,i,vmsr,bfsr,volume, area,l1,l2,l3,kc1, kc2, kc3,kc4);
+ fflush(fd);
// sprintf(filename,"timestep-%05d.pov",i-inititer);
// write_pov_file(vesicle,filename);
}
--
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