trisurf-ng.git - Gitblit

Samo Penic

2014-05-06 7d5e22d9eda3020e8b2b3fd8a70f25306561b401

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d7639a	1	#include<stdlib.h>
SP	2	#include<stdio.h>
aec47d	3	#include<math.h>
SP	4	//#include "io.h"
	5	#include "general.h"
	6	#include "timestep.h"
	7	#include "vertexmove.h"
30ee9c	8	#include "bondflip.h"
d7a113	9	#include "frame.h"
SP	10	#include "io.h"
37d14a	11	#include "stats.h"
dc77e8	12	#include "sh.h"
459ff9	13	#include "shcomplex.h"
dc77e8	14	#include "vesicle.h"
fedf2b	15
626811	16	ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
5bb6bb	17	ts_uint i, j,k;
1665aa	18	ts_double r0,kc1,kc2,kc3,kc4;
37d14a	19	ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt;
SP	20	ts_ulong epochtime;
5bb6bb	21	FILE *fd1;
fe24d2	22	// char filename[255];
37d14a	23	FILE *fd=fopen("statistics.csv","w");
SP	24	if(fd==NULL){
	25	fatal("Cannot open statistics.csv file for writing",1);
	26	}
1665aa	27	fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");
d7a113	28	centermass(vesicle);
SP	29	cell_occupation(vesicle);
fe5069	30	vesicle_volume(vesicle); //needed for constant volume at this moment
626811	31	if(start_iteration<inititer) ts_fprintf(stdout, "Starting simulation (first %d x %d MC sweeps will not be recorded on disk)\n", inititer, mcsweeps);
SP	32	for(i=start_iteration;i<inititer+iterations;i++){
37d14a	33	vmsr=0.0;
SP	34	bfsr=0.0;
3de289	35	/* vesicle_volume(vesicle);
SP	36	fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
d7a113	37	for(j=0;j<mcsweeps;j++){
37d14a	38	single_timestep(vesicle, &vmsrt, &bfsrt);
SP	39	vmsr+=vmsrt;
	40	bfsr+=bfsrt;
d7a113	41	}
3de289	42	/*
SP	43	vesicle_volume(vesicle);
	44	fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
37d14a	45	vmsr/=(ts_double)mcsweeps;
SP	46	bfsr/=(ts_double)mcsweeps;
d7a113	47	centermass(vesicle);
SP	48	cell_occupation(vesicle);
f8e6ba	49	ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
1ab449	50	dump_state(vesicle,i);
58230a	51	if(i>=inititer){
d7a113	52	write_vertex_xml_file(vesicle,i-inititer);
37d14a	53	write_master_xml_file("test.pvd");
SP	54	epochtime=get_epoch();
	55	gyration_eigen(vesicle, &l1, &l2, &l3);
632960	56	vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet!
SP	57	get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason).
dc77e8	58	r0=getR0(vesicle);
632960	59	if(vesicle->sphHarmonics!=NULL){
SP	60	preparationSh(vesicle,r0);
459ff9	61	//calculateYlmi(vesicle);
SP	62	calculateUlmComplex(vesicle);
	63	storeUlmComplex2(vesicle);
632960	64	saveAvgUlm2(vesicle);
22cdfd	65	kc1=calculateKc(vesicle, 2,9);
SP	66	kc2=calculateKc(vesicle, 6,9);
	67	kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
1665aa	68	kc4=calculateKc(vesicle, 3,6);
22cdfd	69
5bb6bb	70	fd1=fopen("state.dat","w");
M	71	fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle));
	72	for(k=0;k<vesicle->vlist->n;k++){
	73	fprintf(fd1,"%e %e %e %e %e\n",
	74	vesicle->vlist->vtx[k]->x,
	75	vesicle->vlist->vtx[k]->y,
	76	vesicle->vlist->vtx[k]->z,
	77	vesicle->vlist->vtx[k]->solAngle,
	78	vesicle->vlist->vtx[k]->relR
	79	);
	80	}
	81	fclose(fd1);
632960	82	}
dc77e8	83
1665aa	84	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);
632960	85	fflush(fd);
144784	86	// sprintf(filename,"timestep-%05d.pov",i-inititer);
fe24d2	87	// write_pov_file(vesicle,filename);
d7a113	88	}
SP	89	}
37d14a	90	fclose(fd);
d7a113	91	return TS_SUCCESS;
SP	92	}
d7639a	93
37d14a	94	ts_bool single_timestep(ts_vesicle vesicle,ts_double vmsr, ts_double *bfsr){
3de289	95	// vesicle_volume(vesicle);
SP	96	// fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
d7639a	97	ts_bool retval;
SP	98	ts_double rnvec[3];
fe5069	99	ts_uint i,j, b;
37d14a	100	ts_uint vmsrcnt=0;
aec47d	101	for(i=0;i<vesicle->vlist->n;i++){
d7639a	102	rnvec[0]=drand48();
SP	103	rnvec[1]=drand48();
	104	rnvec[2]=drand48();
aec47d	105	retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
37d14a	106	if(retval==TS_SUCCESS) vmsrcnt++;
d7639a	107	}
SP	108
37d14a	109	ts_int bfsrcnt=0;
fedf2b	110	for(i=0;i<3*vesicle->vlist->n;i++){
fe5069	111	b=rand() % vesicle->blist->n;
d7639a	112	//find a bond and return a pointer to a bond...
SP	113	//call single_bondflip_timestep...
fe5069	114	retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
3de289	115	// b++; retval=TS_FAIL;
37d14a	116	if(retval==TS_SUCCESS) bfsrcnt++;
fedf2b	117	}
M	118
	119	for(i=0;i<vesicle->poly_list->n;i++){
58230a	120	for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){
M	121	rnvec[0]=drand48();
	122	rnvec[1]=drand48();
	123	rnvec[2]=drand48();
	124	retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec);
	125	}
fedf2b	126	}
M	127
58230a	128
M	129	for(i=0;i<vesicle->filament_list->n;i++){
	130	for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
	131	rnvec[0]=drand48();
	132	rnvec[1]=drand48();
	133	rnvec[2]=drand48();
	134	retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec);
	135	}
fedf2b	136	}
M	137
58230a	138
fedf2b	139	// printf("Bondflip success rate in one sweep: %d/%d=%e\n", cnt,3*vesicle->blist->n,(double)cnt/(double)vesicle->blist->n/3.0);
37d14a	140	*vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
SP	141	*bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
3de289	142	// vesicle_volume(vesicle);
SP	143	// fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
d7639a	144	return TS_SUCCESS;
SP	145	}
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