trisurf-ng.git - Gitblit

Samo Penic

2014-12-16 6bc95bfe19012a33f185adf1476e623d98d33465

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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"
fda1ab	14	#include "shreal.h"
dc77e8	15	#include "vesicle.h"
5a3862	16	#include<gsl/gsl_complex.h>
M	17	#include<gsl/gsl_complex_math.h>
267db5	18	#include<string.h>
fedf2b	19
626811	20	ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
5a3862	21	ts_uint i, j,k,l,m;
1665aa	22	ts_double r0,kc1,kc2,kc3,kc4;
c0ae90	23	ts_double l1,l2,l3,vmsr,bfsr, vmsrt, bfsrt;
37d14a	24	ts_ulong epochtime;
fda1ab	25	ts_double diff;
5a3862	26	FILE fd1,fd2=NULL;
267db5	27	char filename[10000];
SP	28	strcpy(filename,command_line_args.path);
	29	strcat(filename,"statistics.csv");
	30	FILE *fd=fopen(filename,"w");
37d14a	31	if(fd==NULL){
SP	32	fatal("Cannot open statistics.csv file for writing",1);
	33	}
1665aa	34	fprintf(fd, "Epoch OuterLoop VertexMoveSucessRate BondFlipSuccessRate Volume Area lamdba1 lambda2 lambda3 Kc(2-9) Kc(6-9) Kc(2-end) Kc(3-6)\n");
5a3862	35
M	36	if(vesicle->sphHarmonics!=NULL){
267db5	37	strcpy(filename,command_line_args.path);
SP	38	strcat(filename,"ulm2.csv");
	39	fd2=fopen(filename,"w");
5a3862	40	if(fd2==NULL){
M	41	fatal("Cannot open ulm2.csv file for writing",1);
	42	}
	43	fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");
	44
	45	}
	46
c60a49	47	/* RANDOM SEED SET BY CURRENT TIME */
M	48	epochtime=get_epoch();
	49	srand48(epochtime);
5a3862	50
d7a113	51	centermass(vesicle);
SP	52	cell_occupation(vesicle);
fe5069	53	vesicle_volume(vesicle); //needed for constant volume at this moment
c0ae90	54	vesicle_area(vesicle); //needed for constant area at this moment
1121fa	55	V0=vesicle->volume;
c0ae90	56	A0=vesicle->area;
a54977	57	epsvol=4.0sqrt(2.0M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0);
c0ae90	58	epsarea=A0/(ts_double)vesicle->tlist->n;
a54977	59	// fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0);
626811	60	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	61	for(i=start_iteration;i<inititer+iterations;i++){
37d14a	62	vmsr=0.0;
SP	63	bfsr=0.0;
3de289	64	/* vesicle_volume(vesicle);
SP	65	fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
d7a113	66	for(j=0;j<mcsweeps;j++){
37d14a	67	single_timestep(vesicle, &vmsrt, &bfsrt);
SP	68	vmsr+=vmsrt;
	69	bfsr+=bfsrt;
d7a113	70	}
3de289	71	/*
SP	72	vesicle_volume(vesicle);
	73	fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
37d14a	74	vmsr/=(ts_double)mcsweeps;
SP	75	bfsr/=(ts_double)mcsweeps;
d7a113	76	centermass(vesicle);
SP	77	cell_occupation(vesicle);
f8e6ba	78	ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
1ab449	79	dump_state(vesicle,i);
58230a	80	if(i>=inititer){
d7a113	81	write_vertex_xml_file(vesicle,i-inititer);
267db5	82	write_master_xml_file(command_line_args.output_fullfilename);
37d14a	83	epochtime=get_epoch();
SP	84	gyration_eigen(vesicle, &l1, &l2, &l3);
c0ae90	85	vesicle_volume(vesicle); //calculates just volume.
SP	86	vesicle_area(vesicle); //calculates area.
dc77e8	87	r0=getR0(vesicle);
632960	88	if(vesicle->sphHarmonics!=NULL){
SP	89	preparationSh(vesicle,r0);
459ff9	90	//calculateYlmi(vesicle);
SP	91	calculateUlmComplex(vesicle);
	92	storeUlmComplex2(vesicle);
fda1ab	93	saveAvgUlm2Complex(vesicle);
SP	94	calculateUlmReal(vesicle);
	95	storeUlm2Real(vesicle);
	96	saveAvgUlm2Real(vesicle);
22cdfd	97	kc1=calculateKc(vesicle, 2,9);
SP	98	kc2=calculateKc(vesicle, 6,9);
	99	kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
1665aa	100	kc4=calculateKc(vesicle, 3,6);
267db5	101	strcpy(filename,command_line_args.path);
SP	102	strcat(filename,"state.dat");
	103	fd1=fopen(filename,"w");
5bb6bb	104	fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle));
M	105	for(k=0;k<vesicle->vlist->n;k++){
	106	fprintf(fd1,"%e %e %e %e %e\n",
	107	vesicle->vlist->vtx[k]->x,
	108	vesicle->vlist->vtx[k]->y,
	109	vesicle->vlist->vtx[k]->z,
	110	vesicle->vlist->vtx[k]->solAngle,
	111	vesicle->vlist->vtx[k]->relR
	112	);
	113	}
	114	fclose(fd1);
5a3862	115
M	116	fprintf(fd2,"%u ", i);
	117	for(l=0;l<vesicle->sphHarmonics->l;l++){
	118	for(m=l;m<2*l+1;m++){
	119	fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) );
fda1ab	120	if(l<5) {
SP	121	if(m==l) diff= gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m])-pow(vesicle->sphHarmonics->ulmReal[l][m],2);
	122	else diff= gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m])-(pow(vesicle->sphHarmonics->ulmReal[l][m],2)+pow(vesicle->sphHarmonics->ulmReal[l][2*l-m],2))/2.0;
	123	fprintf(stderr,"%e ", diff/gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) );
	124	}
5a3862	125	}
fda1ab	126	if(l<5) fprintf(stderr,"\n");
5a3862	127	}
M	128	fprintf(fd2,"\n");
fda1ab	129	fprintf(stderr,"---\n");
5a3862	130
M	131	fflush(fd2);
	132
632960	133	}
dc77e8	134
c0ae90	135	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);
5a3862	136
632960	137	fflush(fd);
144784	138	// sprintf(filename,"timestep-%05d.pov",i-inititer);
fe24d2	139	// write_pov_file(vesicle,filename);
d7a113	140	}
SP	141	}
37d14a	142	fclose(fd);
5a3862	143	if(fd2!=NULL) fclose(fd2);
d7a113	144	return TS_SUCCESS;
SP	145	}
d7639a	146
37d14a	147	ts_bool single_timestep(ts_vesicle vesicle,ts_double vmsr, ts_double *bfsr){
3de289	148	// vesicle_volume(vesicle);
SP	149	// fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
d7639a	150	ts_bool retval;
SP	151	ts_double rnvec[3];
fe5069	152	ts_uint i,j, b;
37d14a	153	ts_uint vmsrcnt=0;
aec47d	154	for(i=0;i<vesicle->vlist->n;i++){
d7639a	155	rnvec[0]=drand48();
SP	156	rnvec[1]=drand48();
	157	rnvec[2]=drand48();
aec47d	158	retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
37d14a	159	if(retval==TS_SUCCESS) vmsrcnt++;
d7639a	160	}
SP	161
37d14a	162	ts_int bfsrcnt=0;
fedf2b	163	for(i=0;i<3*vesicle->vlist->n;i++){
fe5069	164	b=rand() % vesicle->blist->n;
d7639a	165	//find a bond and return a pointer to a bond...
SP	166	//call single_bondflip_timestep...
fe5069	167	retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
3de289	168	// b++; retval=TS_FAIL;
37d14a	169	if(retval==TS_SUCCESS) bfsrcnt++;
fedf2b	170	}
M	171
	172	for(i=0;i<vesicle->poly_list->n;i++){
58230a	173	for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){
M	174	rnvec[0]=drand48();
	175	rnvec[1]=drand48();
	176	rnvec[2]=drand48();
	177	retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec);
	178	}
fedf2b	179	}
M	180
58230a	181
M	182	for(i=0;i<vesicle->filament_list->n;i++){
	183	for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
	184	rnvec[0]=drand48();
	185	rnvec[1]=drand48();
	186	rnvec[2]=drand48();
	187	retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec);
	188	}
fedf2b	189	}
M	190
58230a	191
fedf2b	192	// 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	193	*vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
SP	194	*bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
3de289	195	// vesicle_volume(vesicle);
SP	196	// fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
d7639a	197	return TS_SUCCESS;
SP	198	}
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