trisurf-ng.git - Gitblit

Merged branches polyel with constant volume

Samo Penic

2014-03-08 1153c110781fc3add2c22ab2d996e05b0e0b10de

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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;
414b8a	21	ts_double delta_energy,oenergy,dvol=0.0;
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	}
304510	60
M	61	// Distance with grafted poly-vertex check:
	62	if(vtx->grafted_poly!=NULL){
	63	dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]);
	64	if(dist<1.0 \|\| dist>vesicle->dmax) {
	65	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
	66	return TS_FAIL;
	67	}
	68	}
	69
aec47d	70	//self avoidance check with distant vertices
352fad	71	cellidx=vertex_self_avoidance(vesicle, vtx);
aec47d	72	//check occupation number
a63f17	73	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
SP	74
aec47d	75	if(retval==TS_FAIL){
dcd350	76	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
aec47d	77	return TS_FAIL;
SP	78	}
1ad6d1	79
SP	80
352fad	81	//if all the tests are successful, then energy for vtx and neighbours is calculated
1ad6d1	82	for(i=0;i<vtx->neigh_no;i++){
dcd350	83	memcpy((void )&backupvtx[i+1],(void )vtx->neigh[i],sizeof(ts_vertex));
1ad6d1	84	}
aec47d	85
414b8a	86	if(vesicle->pswitch == 1){
M	87	for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
	88	};
a63f17	89
aec47d	90	delta_energy=0;
SP	91	//update the normals of triangles that share bead i.
8f6a69	92	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
a63f17	93	oenergy=vtx->energy;
aec47d	94	energy_vertex(vtx);
a63f17	95	delta_energy=vtx->xk*(vtx->energy - oenergy);
aec47d	96	//the same is done for neighbouring vertices
8f6a69	97	for(i=0;i<vtx->neigh_no;i++){
SP	98	oenergy=vtx->neigh[i]->energy;
	99	energy_vertex(vtx->neigh[i]);
	100	delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
aec47d	101	}
414b8a	102
M	103	if(vesicle->pswitch == 1){
	104	for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
	105	delta_energy-=vesicle->pressure*dvol;
	106	};
	107
304510	108	/* No poly-bond energy for now!
fedf2b	109	if(vtx->grafted_poly!=NULL){
M	110	delta_energy+=
	111	(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
	112	pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
	113	}
304510	114	*/
314f2d	115	// fprintf(stderr, "DE=%f\n",delta_energy);
aec47d	116	//MONTE CARLOOOOOOOO
SP	117	if(delta_energy>=0){
	118	#ifdef TS_DOUBLE_DOUBLE
	119	if(exp(-delta_energy)< drand48() )
	120	#endif
	121	#ifdef TS_DOUBLE_FLOAT
	122	if(expf(-delta_energy)< (ts_float)drand48())
	123	#endif
	124	#ifdef TS_DOUBLE_LONGDOUBLE
	125	if(expl(-delta_energy)< (ts_ldouble)drand48())
	126	#endif
	127	{
	128	//not accepted, reverting changes
dcd350	129	vtx=memcpy((void )vtx,(void )&backupvtx[0],sizeof(ts_vertex));
1ad6d1	130	for(i=0;i<vtx->neigh_no;i++){
a63f17	131	vtx->neigh[i]=memcpy((void )vtx->neigh[i],(void )&backupvtx[i+1],sizeof(ts_vertex));
1ad6d1	132	}
SP	133
aec47d	134	//update the normals of triangles that share bead i.
dcd350	135	for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
1ad6d1	136
aec47d	137	return TS_FAIL;
SP	138	}
	139	}
a63f17	140
SP	141	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	142	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	143	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	144	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	145	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx[0].cell,vtx);
	146
	147	}
	148	// if(oldcellidx);
aec47d	149	//END MONTE CARLOOOOOOO
SP	150	return TS_SUCCESS;
	151	}
	152
fedf2b	153
M	154	ts_bool single_poly_vertex_move(ts_vesicle vesicle,ts_poly poly,ts_vertex vtx,ts_double rn){
	155	ts_uint i;
	156	ts_bool retval;
	157	ts_uint cellidx;
304510	158	// ts_double delta_energy;
fedf2b	159	ts_double costheta,sintheta,phi,r;
304510	160	ts_double dist;
fedf2b	161	//This will hold all the information of vtx and its neighbours
M	162	ts_vertex backupvtx;
304510	163	// ts_bond backupbond[2];
fedf2b	164	memcpy((void )&backupvtx,(void )vtx,sizeof(ts_vertex));
M	165
	166	//random move in a sphere with radius stepsize:
	167	r=vesicle->stepsize*rn[0];
	168	phi=rn[1]2M_PI;
	169	costheta=2*rn[2]-1;
	170	sintheta=sqrt(1-pow(costheta,2));
	171	vtx->x=vtx->x+rsinthetacos(phi);
	172	vtx->y=vtx->y+rsinthetasin(phi);
	173	vtx->z=vtx->z+r*costheta;
	174
	175
	176	//distance with neighbours check
304510	177	for(i=0;i<vtx->neigh_no;i++){
M	178	dist=vtx_distance_sq(vtx,vtx->neigh[i]);
	179	if(dist<1.0 \|\| dist>vesicle->dmax) {
	180	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	181	return TS_FAIL;
	182	}
	183	}
	184
	185	// Distance with grafted vesicle-vertex check:
	186	if(vtx==poly->vlist->vtx[0]){
	187	dist=vtx_distance_sq(vtx,poly->grafted_vtx);
	188	if(dist<1.0 \|\| dist>vesicle->dmax) {
	189	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	190	return TS_FAIL;
	191	}
	192	}
	193
fedf2b	194
M	195	//self avoidance check with distant vertices
	196	cellidx=vertex_self_avoidance(vesicle, vtx);
	197	//check occupation number
	198	retval=cell_occupation_number_and_internal_proximity(vesicle->clist,cellidx,vtx);
	199
	200	if(retval==TS_FAIL){
	201	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	202	return TS_FAIL;
	203	}
	204
	205
	206	//if all the tests are successful, then energy for vtx and neighbours is calculated
304510	207	/* Energy ignored for now!
fedf2b	208	delta_energy=0;
M	209	for(i=0;i<vtx->bond_no;i++){
	210	memcpy((void )&backupbond[i],(void )vtx->bond[i],sizeof(ts_bond));
	211
	212	vtx->bond[i]->bond_length=sqrt(vtx_distance_sq(vtx->bond[i]->vtx1,vtx->bond[i]->vtx2));
	213	bond_energy(vtx->bond[i],poly);
	214	delta_energy+= vtx->bond[i]->energy - backupbond[i].energy;
	215	}
	216
	217	if(vtx==poly->vlist->vtx[0]){
	218	delta_energy+=
	219	(pow(sqrt(vtx_distance_sq(vtx, poly->grafted_vtx)-1),2)-
	220	pow(sqrt(vtx_distance_sq(&backupvtx, poly->grafted_vtx)-1),2)) *poly->k;
	221
	222	}
	223
	224
	225	if(delta_energy>=0){
	226	#ifdef TS_DOUBLE_DOUBLE
	227	if(exp(-delta_energy)< drand48() )
	228	#endif
	229	#ifdef TS_DOUBLE_FLOAT
	230	if(expf(-delta_energy)< (ts_float)drand48())
	231	#endif
	232	#ifdef TS_DOUBLE_LONGDOUBLE
	233	if(expl(-delta_energy)< (ts_ldouble)drand48())
	234	#endif
	235	{
	236	//not accepted, reverting changes
	237	vtx=memcpy((void )vtx,(void )&backupvtx,sizeof(ts_vertex));
	238	for(i=0;i<vtx->bond_no;i++){
	239	vtx->bond[i]=memcpy((void )vtx->bond[i],(void )&backupbond[i],sizeof(ts_bond));
	240	}
	241
	242	return TS_FAIL;
	243	}
	244	}
304510	245	*/
fedf2b	246
M	247	// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
	248	if(vtx->cell!=vesicle->clist->cell[cellidx]){
	249	retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
	250	// if(retval==TS_SUCCESS) cell_remove_vertex(vesicle->clist->cell[oldcellidx],vtx);
	251	if(retval==TS_SUCCESS) cell_remove_vertex(backupvtx.cell,vtx);
	252	}
	253	// if(oldcellidx);
	254	//END MONTE CARLOOOOOOO
	255	return TS_SUCCESS;
	256	}