From d5d78a49c6b51fb1f6f0661d063034eaf65e02f7 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Wed, 25 Sep 2019 09:20:36 +0000
Subject: [PATCH] Constant volume and constant area fix. Removed spherical harmonics calculations in simulations. No ulm2.cvs and state.dat files are produced anymore
---
src/timestep.c | 74 +++++++++++++++++++++++++++----------
1 files changed, 54 insertions(+), 20 deletions(-)
diff --git a/src/timestep.c b/src/timestep.c
index d8440d0..81101bf 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -20,11 +20,12 @@
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,l,m;
- ts_double r0,kc1=0,kc2=0,kc3=0,kc4=0;
+ ts_uint i, j,k; //,l,m;
+ ts_double kc1=0,kc2=0,kc3=0,kc4=0;
ts_double l1,l2,l3,vmsr,bfsr, vmsrt, bfsrt;
ts_ulong epochtime;
- FILE *fd1,*fd2=NULL,*fd3=NULL;
+ ts_double max_z,min_z;
+ FILE *fd3=NULL;
char filename[10000];
//struct stat st;
strcpy(filename,command_line_args.path);
@@ -41,7 +42,7 @@
if(start_iteration==0)
fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");
- if(vesicle->sphHarmonics!=NULL){
+/* if(vesicle->sphHarmonics!=NULL){
strcpy(filename,command_line_args.path);
strcat(filename,"ulm2.csv");
// int result = stat(filename, &st);
@@ -51,10 +52,12 @@
fd2=fopen(filename,"a");
if(fd2==NULL){
fatal("Cannot open ulm2.csv file for writing",1);
- }
+ }
+
if(start_iteration==0) //file does not exist
fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");
}
+*/
/* RANDOM SEED SET BY CURRENT TIME */
epochtime=get_epoch();
@@ -70,21 +73,43 @@
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);
+// printf("epsvol=%e\n",epsvol);
epsarea=A0/(ts_double)vesicle->tlist->n;
- //plane confinement part 1
-
- if(vesicle->tape->plane_confinement_switch){
- vesicle->confinement_plane.z_min=-vesicle->tape->plane_d/2.0;
- vesicle->confinement_plane.z_max=vesicle->tape->plane_d/2.0;
- ts_fprintf(stderr,"Vesicle confinement by plane set to (zmin, zmax)=(%e,%e).\n",vesicle->confinement_plane.z_min,vesicle->confinement_plane.z_max);
- }
-
- // fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0);
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;
+
+ //plane confinement
+ if(vesicle->tape->plane_confinement_switch){
+ min_z=1e10;
+ max_z=-1e10;
+ for(k=0;k<vesicle->vlist->n;k++){
+ if(vesicle->vlist->vtx[k]->z > max_z) max_z=vesicle->vlist->vtx[k]->z;
+ if(vesicle->vlist->vtx[k]->z < min_z) min_z=vesicle->vlist->vtx[k]->z;
+ }
+ vesicle->confinement_plane.force_switch=0;
+ if(max_z>=vesicle->tape->plane_d/2.0){
+ ts_fprintf(stdout, "Max vertex out of bounds (z>=%e). Plane set to max_z = %e.\n",vesicle->tape->plane_d/2.0,max_z);
+ vesicle->confinement_plane.z_max = max_z;
+ vesicle->confinement_plane.force_switch=1;
+ } else {
+ vesicle->confinement_plane.z_max=vesicle->tape->plane_d/2.0;
+ }
+ if(min_z<=-vesicle->tape->plane_d/2.0){
+ ts_fprintf(stdout, "Min vertex out of bounds (z<=%e). Plane set to min_z = %e.\n",-vesicle->tape->plane_d/2.0,min_z);
+ vesicle->confinement_plane.z_min = min_z;
+ vesicle->confinement_plane.force_switch=1;
+ } else {
+ vesicle->confinement_plane.z_min=-vesicle->tape->plane_d/2.0;
+ }
+ ts_fprintf(stdout,"Vesicle confinement by plane set to (zmin, zmax)=(%e,%e).\n",vesicle->confinement_plane.z_min,vesicle->confinement_plane.z_max);
+ if(vesicle->confinement_plane.force_switch) ts_fprintf(stdout,"Squeezing with force %e.\n",vesicle->tape->plane_F);
+ }
+
+ //end plane confinement
+
/* vesicle_volume(vesicle);
fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
for(j=0;j<mcsweeps;j++){
@@ -99,16 +124,22 @@
bfsr/=(ts_double)mcsweeps;
centermass(vesicle);
cell_occupation(vesicle);
- dump_state(vesicle,i);
+ dump_state(vesicle,i);
+ vesicle_volume(vesicle); //calculates just volume.
+ vesicle_area(vesicle); //calculates area.
+ if(vesicle->tape->constvolswitch==0){
+ V0=vesicle->volume;
+ }
+ if(vesicle->tape->constareaswitch==0){
+ A0=vesicle->area;
+ }
if(i>=inititer){
write_vertex_xml_file(vesicle,i-inititer,NULL);
write_master_xml_file(command_line_args.output_fullfilename);
epochtime=get_epoch();
gyration_eigen(vesicle, &l1, &l2, &l3);
- vesicle_volume(vesicle); //calculates just volume.
- vesicle_area(vesicle); //calculates area.
- r0=getR0(vesicle);
- if(vesicle->sphHarmonics!=NULL){
+ //r0=getR0(vesicle);
+/* if(vesicle->sphHarmonics!=NULL){
preparationSh(vesicle,r0);
//calculateYlmi(vesicle);
calculateUlmComplex(vesicle);
@@ -118,6 +149,7 @@
kc2=calculateKc(vesicle, 6,9);
kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
kc4=calculateKc(vesicle, 3,6);
+
strcpy(filename,command_line_args.path);
strcat(filename,"state.dat");
fd1=fopen(filename,"w");
@@ -143,7 +175,9 @@
fflush(fd2);
+
}
+*/
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,vesicle->volume, vesicle->area,l1,l2,l3,kc1, kc2, kc3,kc4);
@@ -160,7 +194,7 @@
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);
+// if(fd2!=NULL) fclose(fd2);
return TS_SUCCESS;
}
--
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