From d7a113d890064e18aa9f4267c33ac71348c6ba98 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Mon, 04 Nov 2013 21:54:22 +0000
Subject: [PATCH] Changes in main loop. It allows setting inner, outer loop and initial mc sweeps to be discarded
---
src/main.c | 22 +---------
src/timestep.c | 20 ++++++++++
src/io.c | 11 ++++-
src/tape | 9 +++-
src/timestep.h | 1
src/io.h | 3 -
6 files changed, 40 insertions(+), 26 deletions(-)
diff --git a/src/io.c b/src/io.c
index 2127796..9e278ec 100644
--- a/src/io.c
+++ b/src/io.c
@@ -294,14 +294,14 @@
-ts_vesicle *parsetape(ts_uint *iterations){
+ts_vesicle *parsetape(ts_uint *mcsweeps, ts_uint *inititer, ts_uint *iterations){
long int nshell=17,ncxmax=60, ncymax=60, nczmax=60; // THIS IS DUE TO CONFUSE BUG!
char *buf=malloc(255*sizeof(char));
long int brezveze0=1;
long int brezveze1=1;
long int brezveze2=1;
ts_double xk0=25.0, dmax=1.67,stepsize=0.15;
- *iterations=1000;
+ long int iter=1000, init=1000, mcsw=1000;
cfg_opt_t opts[] = {
CFG_SIMPLE_INT("nshell", &nshell),
CFG_SIMPLE_FLOAT("dmax", &dmax),
@@ -310,7 +310,9 @@
CFG_SIMPLE_INT("nxmax", &ncxmax),
CFG_SIMPLE_INT("nymax", &ncymax),
CFG_SIMPLE_INT("nzmax", &nczmax),
- CFG_SIMPLE_INT("iterations",iterations),
+ CFG_SIMPLE_INT("iterations",&iter),
+ CFG_SIMPLE_INT("mcsweeps",&mcsw),
+ CFG_SIMPLE_INT("inititer", &init),
CFG_SIMPLE_BOOL("quiet",&quiet),
CFG_SIMPLE_STR("multiprocessing",buf),
CFG_SIMPLE_INT("smp_cores",&brezveze0),
@@ -329,6 +331,9 @@
fatal("Invalid tape!",100);
}
ts_vesicle *vesicle;
+ *iterations=iter;
+ *inititer=init;
+ *mcsweeps=mcsw;
vesicle=initial_distribution_dipyramid(nshell,ncxmax,ncymax,nczmax,stepsize);
vesicle->nshell=nshell;
vesicle->dmax=dmax*dmax;
diff --git a/src/io.h b/src/io.h
index 2f3f19a..20eab38 100644
--- a/src/io.h
+++ b/src/io.h
@@ -48,7 +48,6 @@
ts_bool write_vertex_vtk_file(ts_vesicle *vesicle,ts_char *filename, ts_char *text);
ts_bool write_vertex_xml_file(ts_vesicle *vesicle, ts_uint timestepno);
ts_bool write_master_xml_file(ts_char *filename);
-ts_vesicle *parsetape(ts_uint *iterations);
-
+ts_vesicle *parsetape(ts_uint *mcsweeps, ts_uint *inititer, ts_uint *iterations);
#endif
diff --git a/src/main.c b/src/main.c
index c651382..7e12c1c 100644
--- a/src/main.c
+++ b/src/main.c
@@ -18,7 +18,7 @@
*/
int main(int argv, char *argc[]){
-ts_uint i,n;
+ts_uint inititer,mcsweeps, iterations;
ts_vesicle *vesicle;
/* THIS SHOULD GO INTO UNIT TEST
ts_bool retval;
@@ -63,25 +63,9 @@
vtx_list_free(vlist1);
printf("Tests complete.\n");
*/
-vesicle=parsetape(&n);
+vesicle=parsetape(&mcsweeps, &inititer, &iterations);
+run_simulation(vesicle, mcsweeps, inititer, iterations);
-//these four must come from parsetype!
-/*
-vesicle->dmax=1.67*1.67;
-vesicle->stepsize=0.15;
-vesicle->clist->max_occupancy=8;
-vesicle->bending_rigidity=25.0;
-*/
-// fprintf(stderr,"xk=%f\n",vesicle->bending_rigidity);
-
-centermass(vesicle);
-cell_occupation(vesicle);
-for(i=0;i<n;i++){
-single_timestep(vesicle);
-if(i%100==0){
-write_vertex_xml_file(vesicle,i/100);
-}
-}
write_master_xml_file("test.pvd");
write_dout_fcompat_file(vesicle,"dout");
vesicle_free(vesicle);
diff --git a/src/tape b/src/tape
index 38518d3..0351c83 100644
--- a/src/tape
+++ b/src/tape
@@ -16,8 +16,13 @@
####### Program Control ############
-#how many iteration are there in a run?
-iterations=20000
+#how many MC sweeps between subsequent records of states to disk
+mcsweeps=100
+#how many initial mcsweeps*inititer MC sweeps before recording to disk?
+inititer=100
+#how many records do you want on the disk iteration are there in a run?
+iterations=1000
+
#shut up if we are using cluster!!!
quiet=false
diff --git a/src/timestep.c b/src/timestep.c
index 01cf777..4c9fa67 100644
--- a/src/timestep.c
+++ b/src/timestep.c
@@ -6,6 +6,26 @@
#include "timestep.h"
#include "vertexmove.h"
#include "bondflip.h"
+#include "frame.h"
+#include "io.h"
+ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations){
+ ts_uint i, j;
+
+ centermass(vesicle);
+ cell_occupation(vesicle);
+ ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
+ for(i=0;i<inititer+iterations;i++){
+ for(j=0;j<mcsweeps;j++){
+ single_timestep(vesicle);
+ }
+ centermass(vesicle);
+ cell_occupation(vesicle);
+ if(i>inititer){
+ write_vertex_xml_file(vesicle,i-inititer);
+ }
+ }
+ return TS_SUCCESS;
+}
ts_bool single_timestep(ts_vesicle *vesicle){
ts_bool retval;
diff --git a/src/timestep.h b/src/timestep.h
index c4015ae..e25234d 100644
--- a/src/timestep.h
+++ b/src/timestep.h
@@ -1,4 +1,5 @@
#ifndef _TIMESTEP_H
#define _TIMESTEP_H
ts_bool single_timestep(ts_vesicle *vesicle);
+ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations);
#endif
--
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