trisurf-ng.git - Gitblit

Command line parameters parsing works. Also, filenames and directories are ...

Samo Penic

2014-09-11 267db570e1ff394eca2f26ace11188e3b113577e

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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"
5a3862	15	#include<gsl/gsl_complex.h>
M	16	#include<gsl/gsl_complex_math.h>
267db5	17	#include<string.h>
fedf2b	18
626811	19	ts_bool run_simulation(ts_vesicle *vesicle, ts_uint mcsweeps, ts_uint inititer, ts_uint iterations, ts_uint start_iteration){
5a3862	20	ts_uint i, j,k,l,m;
1665aa	21	ts_double r0,kc1,kc2,kc3,kc4;
37d14a	22	ts_double l1,l2,l3,volume=0.0,area=0.0,vmsr,bfsr, vmsrt, bfsrt;
SP	23	ts_ulong epochtime;
5a3862	24	FILE fd1,fd2=NULL;
267db5	25	char filename[10000];
SP	26	strcpy(filename,command_line_args.path);
	27	strcat(filename,"statistics.csv");
	28	FILE *fd=fopen(filename,"w");
37d14a	29	if(fd==NULL){
SP	30	fatal("Cannot open statistics.csv file for writing",1);
	31	}
1665aa	32	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	33
M	34	if(vesicle->sphHarmonics!=NULL){
267db5	35	strcpy(filename,command_line_args.path);
SP	36	strcat(filename,"ulm2.csv");
	37	fd2=fopen(filename,"w");
5a3862	38	if(fd2==NULL){
M	39	fatal("Cannot open ulm2.csv file for writing",1);
	40	}
	41	fprintf(fd2, "Timestep u_00^2 u_10^2 u_11^2 u_20^2 ...\n");
	42
	43	}
	44
c60a49	45	/* RANDOM SEED SET BY CURRENT TIME */
M	46	epochtime=get_epoch();
	47	srand48(epochtime);
5a3862	48
d7a113	49	centermass(vesicle);
SP	50	cell_occupation(vesicle);
fe5069	51	vesicle_volume(vesicle); //needed for constant volume at this moment
1121fa	52	V0=vesicle->volume;
a54977	53	epsvol=4.0sqrt(2.0M_PI)/pow(3.0,3.0/4.0)*V0/pow(vesicle->tlist->n,3.0/2.0);
SP	54	// fprintf(stderr, "DVol=%1.16f (%1.16f), V0=%1.16f\n", epsvol,0.003e-2*V0,V0);
626811	55	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	56	for(i=start_iteration;i<inititer+iterations;i++){
37d14a	57	vmsr=0.0;
SP	58	bfsr=0.0;
3de289	59	/* vesicle_volume(vesicle);
SP	60	fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume); */
d7a113	61	for(j=0;j<mcsweeps;j++){
37d14a	62	single_timestep(vesicle, &vmsrt, &bfsrt);
SP	63	vmsr+=vmsrt;
	64	bfsr+=bfsrt;
d7a113	65	}
3de289	66	/*
SP	67	vesicle_volume(vesicle);
	68	fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume); */
37d14a	69	vmsr/=(ts_double)mcsweeps;
SP	70	bfsr/=(ts_double)mcsweeps;
d7a113	71	centermass(vesicle);
SP	72	cell_occupation(vesicle);
f8e6ba	73	ts_fprintf(stdout,"Done %d out of %d iterations (x %d MC sweeps).\n",i+1,inititer+iterations,mcsweeps);
1ab449	74	dump_state(vesicle,i);
58230a	75	if(i>=inititer){
d7a113	76	write_vertex_xml_file(vesicle,i-inititer);
267db5	77	write_master_xml_file(command_line_args.output_fullfilename);
37d14a	78	epochtime=get_epoch();
SP	79	gyration_eigen(vesicle, &l1, &l2, &l3);
632960	80	vesicle_volume(vesicle); //calculates just volume. Area is not added to ts_vesicle yet!
SP	81	get_area_volume(vesicle, &area,&volume); //that's why I must recalculate area (and volume for no particular reason).
dc77e8	82	r0=getR0(vesicle);
632960	83	if(vesicle->sphHarmonics!=NULL){
SP	84	preparationSh(vesicle,r0);
459ff9	85	//calculateYlmi(vesicle);
SP	86	calculateUlmComplex(vesicle);
	87	storeUlmComplex2(vesicle);
632960	88	saveAvgUlm2(vesicle);
22cdfd	89	kc1=calculateKc(vesicle, 2,9);
SP	90	kc2=calculateKc(vesicle, 6,9);
	91	kc3=calculateKc(vesicle, 2,vesicle->sphHarmonics->l);
1665aa	92	kc4=calculateKc(vesicle, 3,6);
267db5	93	strcpy(filename,command_line_args.path);
SP	94	strcat(filename,"state.dat");
	95	fd1=fopen(filename,"w");
5bb6bb	96	fprintf(fd1,"%e %e\n",vesicle->volume, getR0(vesicle));
M	97	for(k=0;k<vesicle->vlist->n;k++){
	98	fprintf(fd1,"%e %e %e %e %e\n",
	99	vesicle->vlist->vtx[k]->x,
	100	vesicle->vlist->vtx[k]->y,
	101	vesicle->vlist->vtx[k]->z,
	102	vesicle->vlist->vtx[k]->solAngle,
	103	vesicle->vlist->vtx[k]->relR
	104	);
	105	}
	106	fclose(fd1);
5a3862	107
M	108	fprintf(fd2,"%u ", i);
	109	for(l=0;l<vesicle->sphHarmonics->l;l++){
	110	for(m=l;m<2*l+1;m++){
	111	fprintf(fd2,"%e ", gsl_complex_abs2(vesicle->sphHarmonics->ulmComplex[l][m]) );
	112	}
	113	}
	114	fprintf(fd2,"\n");
	115
	116	fflush(fd2);
	117
632960	118	}
dc77e8	119
1665aa	120	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);
5a3862	121
632960	122	fflush(fd);
144784	123	// sprintf(filename,"timestep-%05d.pov",i-inititer);
fe24d2	124	// write_pov_file(vesicle,filename);
d7a113	125	}
SP	126	}
37d14a	127	fclose(fd);
5a3862	128	if(fd2!=NULL) fclose(fd2);
d7a113	129	return TS_SUCCESS;
SP	130	}
d7639a	131
37d14a	132	ts_bool single_timestep(ts_vesicle vesicle,ts_double vmsr, ts_double *bfsr){
3de289	133	// vesicle_volume(vesicle);
SP	134	// fprintf(stderr,"Volume before TS=%1.16e\n", vesicle->volume);
d7639a	135	ts_bool retval;
SP	136	ts_double rnvec[3];
fe5069	137	ts_uint i,j, b;
37d14a	138	ts_uint vmsrcnt=0;
aec47d	139	for(i=0;i<vesicle->vlist->n;i++){
d7639a	140	rnvec[0]=drand48();
SP	141	rnvec[1]=drand48();
	142	rnvec[2]=drand48();
aec47d	143	retval=single_verticle_timestep(vesicle,vesicle->vlist->vtx[i],rnvec);
37d14a	144	if(retval==TS_SUCCESS) vmsrcnt++;
d7639a	145	}
SP	146
37d14a	147	ts_int bfsrcnt=0;
fedf2b	148	for(i=0;i<3*vesicle->vlist->n;i++){
fe5069	149	b=rand() % vesicle->blist->n;
d7639a	150	//find a bond and return a pointer to a bond...
SP	151	//call single_bondflip_timestep...
fe5069	152	retval=single_bondflip_timestep(vesicle,vesicle->blist->bond[b],rnvec);
3de289	153	// b++; retval=TS_FAIL;
37d14a	154	if(retval==TS_SUCCESS) bfsrcnt++;
fedf2b	155	}
M	156
	157	for(i=0;i<vesicle->poly_list->n;i++){
58230a	158	for(j=0;j<vesicle->poly_list->poly[i]->vlist->n;j++){
M	159	rnvec[0]=drand48();
	160	rnvec[1]=drand48();
	161	rnvec[2]=drand48();
	162	retval=single_poly_vertex_move(vesicle,vesicle->poly_list->poly[i],vesicle->poly_list->poly[i]->vlist->vtx[j],rnvec);
	163	}
fedf2b	164	}
M	165
58230a	166
M	167	for(i=0;i<vesicle->filament_list->n;i++){
	168	for(j=0;j<vesicle->filament_list->poly[i]->vlist->n;j++){
	169	rnvec[0]=drand48();
	170	rnvec[1]=drand48();
	171	rnvec[2]=drand48();
	172	retval=single_filament_vertex_move(vesicle,vesicle->filament_list->poly[i],vesicle->filament_list->poly[i]->vlist->vtx[j],rnvec);
	173	}
fedf2b	174	}
M	175
58230a	176
fedf2b	177	// 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	178	*vmsr=(ts_double)vmsrcnt/(ts_double)vesicle->vlist->n;
SP	179	*bfsr=(ts_double)bfsrcnt/(ts_double)vesicle->vlist->n/3.0;
3de289	180	// vesicle_volume(vesicle);
SP	181	// fprintf(stderr,"Volume after TS=%1.16e\n", vesicle->volume);
d7639a	182	return TS_SUCCESS;
SP	183	}
	184
	185
	186