From 25296b31e8e26baea90fe5d3eef952f9e36f5d74 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Sun, 15 May 2016 18:22:19 +0000
Subject: [PATCH] Added a small fix in trisurf
---
src/vertexmove.c | 116 +++++++++++++++++++++++++++++++++++++++++++++-------------
1 files changed, 90 insertions(+), 26 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index 44ef63e..b065cbb 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -1,3 +1,4 @@
+/* vim: set ts=4 sts=4 sw=4 noet : */
#include<stdlib.h>
#include<math.h>
#include "general.h"
@@ -20,10 +21,10 @@
ts_double dist;
ts_bool retval;
ts_uint cellidx;
- ts_double delta_energy,oenergy,dvol=0.0;
+ ts_double delta_energy, delta_energy_cv,oenergy,dvol=0.0, darea=0.0;
ts_double costheta,sintheta,phi,r;
//This will hold all the information of vtx and its neighbours
- ts_vertex backupvtx[20], *constvol_vtx_moved, *constvol_vtx_backup;
+ ts_vertex backupvtx[20], *constvol_vtx_moved=NULL, *constvol_vtx_backup=NULL;
memcpy((void *)&backupvtx[0],(void *)vtx,sizeof(ts_vertex));
//Some stupid tests for debugging cell occupation!
@@ -41,7 +42,7 @@
// vtx->y=vtx->y+vesicle->stepsize*(2.0*rn[1]-1.0);
// vtx->z=vtx->z+vesicle->stepsize*(2.0*rn[2]-1.0);
- //random move in a sphere with radius stepsize:
+//random move in a sphere with radius stepsize:
r=vesicle->stepsize*rn[0];
phi=rn[1]*2*M_PI;
costheta=2*rn[2]-1;
@@ -51,12 +52,12 @@
vtx->z=vtx->z+r*costheta;
- //distance with neighbours check
+//distance with neighbours check
for(i=0;i<vtx->neigh_no;i++){
dist=vtx_distance_sq(vtx,vtx->neigh[i]);
if(dist<1.0 || dist>vesicle->dmax) {
- vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
- return TS_FAIL;
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ return TS_FAIL;
}
}
@@ -87,27 +88,24 @@
}
- //if all the tests are successful, then energy for vtx and neighbours is calculated
+//if all the tests are successful, then energy for vtx and neighbours is calculated
for(i=0;i<vtx->neigh_no;i++){
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
- if(vesicle->pswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch>0){
for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
- };
+ }
+
+ if(vesicle->tape->constareaswitch==2){
+ for(i=0;i<vtx->tristar_no;i++) darea-=vtx->tristar[i]->area;
+
+ }
delta_energy=0;
-
- if(vesicle->tape->constvolswitch == 1){
- retval=constvolume(vesicle, vtx, dvol, &delta_energy, constvol_vtx_moved,constvol_vtx_backup);
- if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
- vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
- for(i=0;i<vtx->neigh_no;i++){
- vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
- }
- return TS_FAIL;
- }
- }
+
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume in the beginning=%1.16e\n", vesicle->volume);
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
@@ -121,12 +119,64 @@
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
- if(vesicle->pswitch == 1){
+ if(vesicle->pswitch == 1 || vesicle->tape->constvolswitch >0){
for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
- delta_energy-=vesicle->pressure*dvol;
+ if(vesicle->pswitch==1) delta_energy-=vesicle->pressure*dvol;
};
+ if(vesicle->tape->constareaswitch==2){
+ /* check whether the darea is gt epsarea */
+ for(i=0;i<vtx->tristar_no;i++) darea+=vtx->tristar[i]->area;
+ if(fabs(vesicle->area+darea-A0)>epsarea){
+ //restore old state.
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ for(i=0;i<vtx->neigh_no;i++){
+ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+ }
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ //fprintf(stderr,"fajlam!\n");
+ return TS_FAIL;
+ }
+
+ }
+
+ if(vesicle->tape->constvolswitch==2){
+ /*check whether the dvol is gt than epsvol */
+ //fprintf(stderr,"DVOL=%1.16e\n",dvol);
+ if(fabs(vesicle->volume+dvol-V0)>epsvol){
+ //restore old state.
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ for(i=0;i<vtx->neigh_no;i++){
+ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+ }
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ //fprintf(stderr,"fajlam!\n");
+ return TS_FAIL;
+ }
+
+ } else
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume before=%1.16e\n", vesicle->volume);
+ if(vesicle->tape->constvolswitch == 1){
+ retval=constvolume(vesicle, vtx, -dvol, &delta_energy_cv, &constvol_vtx_moved,&constvol_vtx_backup);
+ if(retval==TS_FAIL){ // if we couldn't move the vertex to assure constant volume
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ for(i=0;i<vtx->neigh_no;i++){
+ vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
+ }
+ for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+ // fprintf(stderr,"fajlam!\n");
+ return TS_FAIL;
+ }
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after=%1.16e\n", vesicle->volume);
+// fprintf(stderr,"Volume after-dvol=%1.16e\n", vesicle->volume-dvol);
+// fprintf(stderr,"Denergy before=%e\n",delta_energy);
+
+ delta_energy+=delta_energy_cv;
+// fprintf(stderr,"Denergy after=%e\n",delta_energy);
+ }
/* No poly-bond energy for now!
if(vtx->grafted_poly!=NULL){
delta_energy+=
@@ -138,7 +188,7 @@
//MONTE CARLOOOOOOOO
if(delta_energy>=0){
#ifdef TS_DOUBLE_DOUBLE
- if(exp(-delta_energy)< drand48() )
+ if(exp(-delta_energy)< drand48())
#endif
#ifdef TS_DOUBLE_FLOAT
if(expf(-delta_energy)< (ts_float)drand48())
@@ -148,6 +198,7 @@
#endif
{
//not accepted, reverting changes
+ // fprintf(stderr,"MC failed\n");
vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
for(i=0;i<vtx->neigh_no;i++){
vtx->neigh[i]=memcpy((void *)vtx->neigh[i],(void *)&backupvtx[i+1],sizeof(ts_vertex));
@@ -156,14 +207,18 @@
//update the normals of triangles that share bead i.
for(i=0;i<vtx->tristar_no;i++) triangle_normal_vector(vtx->tristar[i]);
+// fprintf(stderr, "before vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
if(vesicle->tape->constvolswitch == 1){
- ts_bool constvolumerestore(constvol_vtx_backup);
+ constvolumerestore(constvol_vtx_moved,constvol_vtx_backup);
}
-
+// fprintf(stderr, "after vtx(x,y,z)=%e,%e,%e\n",constvol_vtx_moved->x, constvol_vtx_moved->y, constvol_vtx_moved->z);
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after fail=%1.16e\n", vesicle->volume);
return TS_FAIL;
}
}
//accepted
+ // fprintf(stderr,"MC accepted\n");
// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
if(vtx->cell!=vesicle->clist->cell[cellidx]){
retval=cell_add_vertex(vesicle->clist->cell[cellidx],vtx);
@@ -172,11 +227,20 @@
}
+ if(vesicle->tape->constvolswitch == 2){
+ vesicle->volume+=dvol;
+ } else
if(vesicle->tape->constvolswitch == 1){
- ts_bool constvolumeaccept(constvol_vtx_backup);
+ constvolumeaccept(vesicle,constvol_vtx_moved,constvol_vtx_backup);
+ }
+
+ if(vesicle->tape->constareaswitch==2){
+ vesicle->area+=darea;
}
// if(oldcellidx);
//END MONTE CARLOOOOOOO
+// vesicle_volume(vesicle);
+// fprintf(stderr,"Volume after success=%1.16e\n", vesicle->volume);
return TS_SUCCESS;
}
--
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