From 5c64e2bc9d28240b5308882af2e6cf7505d444b6 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Tue, 07 Jun 2016 19:14:09 +0000
Subject: [PATCH] Fixed energy calculations
---
src/timestep.c | 28 ++++++++++++++++++----------
1 files changed, 18 insertions(+), 10 deletions(-)
diff --git a/src/timestep.c b/src/timestep.c
index df74c43..6328b0f 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -60,13 +60,21 @@
/* RANDOM SEED SET BY CURRENT TIME */
epochtime=get_epoch();
srand48(epochtime);
-
+/*Nir Gov: randomly add spontaneous curvature for some vertices */
+ for(i=0;i<20;i++){
+ int b=rand() % vesicle->vlist->n;
+ vesicle->vlist->vtx[b]->c=-0.5;
+ }
centermass(vesicle);
cell_occupation(vesicle);
vesicle_volume(vesicle); //needed for constant volume at this moment
vesicle_area(vesicle); //needed for constant area at this moment
- V0=vesicle->volume;
- A0=vesicle->area;
+ if(V0<0.000001)
+ V0=vesicle->volume;
+ ts_fprintf(stdout,"Setting volume V0=%.17f\n",V0);
+ if(A0<0.000001)
+ A0=vesicle->area;
+ ts_fprintf(stdout,"Setting area A0=%.17f\n",A0);
epsvol=4.0*sqrt(2.0*M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0);
epsarea=A0/(ts_double)vesicle->tlist->n;
// fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0);
@@ -88,14 +96,7 @@
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);
- fd3=fopen(".status","w");
- if(fd3==NULL){
- fatal("Cannot open .status file for writing",1);
- }
- fprintf(fd3,"%d",i);
- fclose(fd3);
if(i>=inititer){
write_vertex_xml_file(vesicle,i-inititer);
write_master_xml_file(command_line_args.output_fullfilename);
@@ -146,7 +147,14 @@
fflush(fd);
// sprintf(filename,"timestep-%05d.pov",i-inititer);
// write_pov_file(vesicle,filename);
+ } //end if(inititer....)
+ fd3=fopen(".status","w"); //write status file when everything is written to disk.
+ if(fd3==NULL){
+ fatal("Cannot open .status file for writing",1);
}
+ fprintf(fd3,"%d",i);
+ fclose(fd3);
+ ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
}
fclose(fd);
if(fd2!=NULL) fclose(fd2);
--
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