trisurf-ng.git - Gitblit

Polymers thermicaly move now! HArmonic potential added.

Miha

2014-02-06 fedf2b217113800a15f367e111e2dbcad4a3c92c

commit \| author \| age
aec47d	1	#include<stdlib.h>
SP	2	#include<math.h>
	3	#include "general.h"
	4	#include "vertex.h"
	5	#include "bond.h"
	6	#include "triangle.h"
	7	#include "vesicle.h"
	8	#include "energy.h"
	9	#include "timestep.h"
	10	#include "cell.h"
	11	//#include "io.h"
	12	#include<stdio.h>
	13	#include "vertexmove.h"
1ad6d1	14	#include <string.h>
aec47d	15
fedf2b	16	ts_bool single_verticle_timestep(ts_vesicle vesicle,ts_vertex vtx,ts_double *rn){
aec47d	17	ts_uint i;
SP	18	ts_double dist;
	19	ts_bool retval;
	20	ts_uint cellidx;
	21	ts_double delta_energy,oenergy;
ed31fe	22	ts_double costheta,sintheta,phi,r;
1ad6d1	23	//This will hold all the information of vtx and its neighbours
dcd350	24	ts_vertex backupvtx[20];
SP	25	memcpy((void )&backupvtx[0],(void )vtx,sizeof(ts_vertex));
a63f17	26
SP	27	//Some stupid tests for debugging cell occupation!
	28	/* cellidx=vertex_self_avoidance(vesicle, vtx);
	29	if(vesicle->clist->cell[cellidx]==vtx->cell){
	30	fprintf(stderr,"Idx match!\n");
	31	} else {
	32	fprintf(stderr,"***** Idx don't match!\n");
	33	fatal("ENding.",1);
	34	}
	35	*/
	36
352fad	37	//temporarly moving the vertex
672ae4	38	// vtx->x=vtx->x+vesicle->stepsize(2.0rn[0]-1.0);
SP	39	// vtx->y=vtx->y+vesicle->stepsize(2.0rn[1]-1.0);
	40	// vtx->z=vtx->z+vesicle->stepsize(2.0rn[2]-1.0);
	41
ed31fe	42	//random move in a sphere with radius stepsize:
M	43	r=vesicle->stepsize*rn[0];
	44	phi=rn[1]2M_PI;
	45	costheta=2*rn[2]-1;
	46	sintheta=sqrt(1-pow(costheta,2));
672ae4	47	vtx->x=vtx->x+rsinthetacos(phi);
SP	48	vtx->y=vtx->y+rsinthetasin(phi);
	49	vtx->z=vtx->z+r*costheta;
	50
	51
a63f17	52	//distance with neighbours check
8f6a69	53	for(i=0;i<vtx->neigh_no;i++){
352fad	54	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
8f6a69	55	if(dist<1.0 \|\| dist>vesicle->dmax) {
dcd350	56	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
8f6a69	57	return TS_FAIL;
SP	58	}
aec47d	59	}
SP	60	//self avoidance check with distant vertices
352fad	61	cellidx=vertex_self_avoidance(vesicle, vtx);
aec47d	62	//check occupation number
a63f17	63	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
SP	64
aec47d	65	if(retval==TS_FAIL){
dcd350	66	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
aec47d	67	return TS_FAIL;
SP	68	}
1ad6d1	69
SP	70
352fad	71	//if all the tests are successful, then energy for vtx and neighbours is calculated
1ad6d1	72	for(i=0;i<vtx->neigh_no;i++){
dcd350	73	memcpy((void )&backupvtx[i+1],(void )vtx->neigh[i],sizeof(ts_vertex));
1ad6d1	74	}
aec47d	75
a63f17	76
SP	77
aec47d	78	delta_energy=0;
SP	79	//update the normals of triangles that share bead i.
8f6a69	80	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
a63f17	81	oenergy=vtx->energy;
aec47d	82	energy_vertex(vtx);
a63f17	83	delta_energy=vtx->xk*(vtx->energy - oenergy);
aec47d	84	//the same is done for neighbouring vertices
8f6a69	85	for(i=0;i<vtx->neigh_no;i++){
SP	86	oenergy=vtx->neigh[i]->energy;
	87	energy_vertex(vtx->neigh[i]);
	88	delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
aec47d	89	}
fedf2b	90
M	91	if(vtx->grafted_poly!=NULL){
	92	delta_energy+=
	93	(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
	94	pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
	95
	96
	97	}
	98
314f2d	99	// fprintf(stderr, "DE=%f\n",delta_energy);
aec47d	100	//MONTE CARLOOOOOOOO
SP	101	if(delta_energy>=0){
	102	#ifdef TS_DOUBLE_DOUBLE
	103	if(exp(-delta_energy)< drand48() )
	104	#endif
	105	#ifdef TS_DOUBLE_FLOAT
	106	if(expf(-delta_energy)< (ts_float)drand48())
	107	#endif
	108	#ifdef TS_DOUBLE_LONGDOUBLE
	109	if(expl(-delta_energy)< (ts_ldouble)drand48())
	110	#endif
	111	{
	112	//not accepted, reverting changes
dcd350	113	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	114	for(i=0;i<vtx->neigh_no;i++){
a63f17	115	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	116	}
SP	117
aec47d	118	//update the normals of triangles that share bead i.
dcd350	119	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	120
aec47d	121	return TS_FAIL;
SP	122	}
	123	}
a63f17	124
SP	125	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	126	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	127	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	128	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	129	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	130
	131	}
	132	// if(oldcellidx);
aec47d	133	//END MONTE CARLOOOOOOO
SP	134	return TS_SUCCESS;
	135	}
	136
fedf2b	137
M	138	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	139	ts_uint i;
	140	ts_bool retval;
	141	ts_uint cellidx;
	142	ts_double delta_energy;
	143	ts_double costheta,sintheta,phi,r;
	144	//This will hold all the information of vtx and its neighbours
	145	ts_vertex backupvtx;
	146	ts_bond backupbond[2];
	147	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
	148
	149	//random move in a sphere with radius stepsize:
	150	r=vesicle->stepsize*rn[0];
	151	phi=rn[1]2M_PI;
	152	costheta=2*rn[2]-1;
	153	sintheta=sqrt(1-pow(costheta,2));
	154	vtx->x=vtx->x+rsinthetacos(phi);
	155	vtx->y=vtx->y+rsinthetasin(phi);
	156	vtx->z=vtx->z+r*costheta;
	157
	158
	159	//distance with neighbours check
	160	// for(i=0;i<vtx->neigh_no;i++){
	161	// dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	162	// if(dist<1.0 \|\| dist>vesicle->dmax) {
	163	// vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	164	// return TS_FAIL;
	165	// }
	166	// }
	167
	168	//self avoidance check with distant vertices
	169	cellidx=vertex_self_avoidance(vesicle, vtx);
	170	//check occupation number
	171	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	172
	173	if(retval==TS_FAIL){
	174	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	175	return TS_FAIL;
	176	}
	177
	178
	179	//if all the tests are successful, then energy for vtx and neighbours is calculated
	180	delta_energy=0;
	181	for(i=0;i<vtx->bond_no;i++){
	182	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	183
	184	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	185	bond_energy(vtx->bond[i],poly);
	186	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	187	}
	188
	189	if(vtx==poly->vlist->vtx[0]){
	190	delta_energy+=
	191	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	192	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	193
	194	}
	195
	196
	197	if(delta_energy>=0){
	198	#ifdef TS_DOUBLE_DOUBLE
	199	if(exp(-delta_energy)< drand48() )
	200	#endif
	201	#ifdef TS_DOUBLE_FLOAT
	202	if(expf(-delta_energy)< (ts_float)drand48())
	203	#endif
	204	#ifdef TS_DOUBLE_LONGDOUBLE
	205	if(expl(-delta_energy)< (ts_ldouble)drand48())
	206	#endif
	207	{
	208	//not accepted, reverting changes
	209	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	210	for(i=0;i<vtx->bond_no;i++){
	211	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	212	}
	213
	214	return TS_FAIL;
	215	}
	216	}
	217
	218	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	219	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	220	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	221	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	222	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	223	}
	224	// if(oldcellidx);
	225	//END MONTE CARLOOOOOOO
	226	return TS_SUCCESS;
	227	}