From 620ba72765eda244ca3f3806b8ad709929e74b3c Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Thu, 21 Jun 2018 10:50:23 +0000
Subject: [PATCH] Isak's proposal for stretching energy calculation, take 1
---
src/timestep.c | 104 ++++++++++++++++++++++++++++++++++++++++++++-------
1 files changed, 89 insertions(+), 15 deletions(-)
diff --git a/src/timestep.c b/src/timestep.c
index 7fd321c..d4748e6 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<stdio.h>
#include<math.h>
@@ -12,44 +13,91 @@
#include "sh.h"
#include "shcomplex.h"
#include "vesicle.h"
+#include<gsl/gsl_complex.h>
+#include<gsl/gsl_complex_math.h>
+#include<string.h>
+#include <sys/stat.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,k;
- ts_double r0,kc1,kc2,kc3,kc4;
- ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt;
+ ts_uint i, j,k,l,m;
+ ts_double r0,kc1=0,kc2=0,kc3=0,kc4=0;
+ ts_double l1,l2,l3,vmsr,bfsr, vmsrt, bfsrt;
ts_ulong epochtime;
- FILE *fd1;
-// char filename[255];
- FILE *fd=fopen("statistics.csv","w");
+ FILE *fd1,*fd2=NULL,*fd3=NULL;
+ char filename[10000];
+ //struct stat st;
+ strcpy(filename,command_line_args.path);
+ strcat(filename,"statistics.csv");
+ //int result = stat(filename, &st);
+ FILE *fd;
+ if(start_iteration==0)
+ fd=fopen(filename,"w");
+ else
+ fd=fopen(filename,"a");
if(fd==NULL){
fatal("Cannot open statistics.csv file for writing",1);
}
- 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(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){
+ strcpy(filename,command_line_args.path);
+ strcat(filename,"ulm2.csv");
+// int result = stat(filename, &st);
+ if(start_iteration==0)
+ fd2=fopen(filename,"w");
+ else
+ 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();
+ srand48(epochtime);
centermass(vesicle);
cell_occupation(vesicle);
vesicle_volume(vesicle); //needed for constant volume at this moment
+ vesicle_area(vesicle); //needed for constant area and stretching energy at this moment
+ 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);
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;
+/* vesicle_volume(vesicle);
+ fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
for(j=0;j<mcsweeps;j++){
single_timestep(vesicle, &vmsrt, &bfsrt);
vmsr+=vmsrt;
bfsr+=bfsrt;
}
+/*
+ vesicle_volume(vesicle);
+ fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
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");
+ 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. 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).
+ vesicle_volume(vesicle); //calculates just volume.
+ vesicle_area(vesicle); //calculates area.
r0=getR0(vesicle);
if(vesicle->sphHarmonics!=NULL){
preparationSh(vesicle,r0);
@@ -61,8 +109,9 @@
kc2=calculateKc(vesicle, 6,9);
kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
kc4=calculateKc(vesicle, 3,6);
-
- fd1=fopen("state.dat","w");
+ strcpy(filename,command_line_args.path);
+ strcat(filename,"state.dat");
+ fd1=fopen(filename,"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",
@@ -74,19 +123,41 @@
);
}
fclose(fd1);
+
+ fprintf(fd2,"%u ", i);
+ for(l=0;l<vesicle->sphHarmonics->l;l++){
+ for(m=l;m<2*l+1;m++){
+ fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) );
+ }
+ }
+ fprintf(fd2,"\n");
+
+ 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,volume, area,l1,l2,l3,kc1, kc2, kc3,kc4);
+ 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);
+
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);
return TS_SUCCESS;
}
ts_bool single_timestep(ts_vesicle *vesicle,ts_double *vmsr, ts_double *bfsr){
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
ts_bool retval;
ts_double rnvec[3];
ts_uint i,j, b;
@@ -105,6 +176,7 @@
//find a bond and return a pointer to a bond...
//call single_bondflip_timestep...
retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
+ // b++; retval=TS_FAIL;
if(retval==TS_SUCCESS) bfsrcnt++;
}
@@ -131,6 +203,8 @@
// 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;
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
return TS_SUCCESS;
}
--
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