From 8a66144c9118f8df80eba28c5b363fac574194da Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Sat, 08 Mar 2014 18:25:18 +0000
Subject: [PATCH] Parsing command line arguments is still kind-of messy, but it workds for force-from-tape and reset-iteration-count
---
src/vertexmove.c | 57 +++++++++++++++++++++++++++++++++++++++++++--------------
1 files changed, 43 insertions(+), 14 deletions(-)
diff --git a/src/vertexmove.c b/src/vertexmove.c
index f78fd61..7f6391f 100644
--- a/src/vertexmove.c
+++ b/src/vertexmove.c
@@ -18,7 +18,7 @@
ts_double dist;
ts_bool retval;
ts_uint cellidx;
- ts_double delta_energy,oenergy;
+ ts_double delta_energy,oenergy,dvol=0.0;
ts_double costheta,sintheta,phi,r;
//This will hold all the information of vtx and its neighbours
ts_vertex backupvtx[20];
@@ -57,6 +57,16 @@
return TS_FAIL;
}
}
+
+// Distance with grafted poly-vertex check:
+ if(vtx->grafted_poly!=NULL){
+ dist=vtx_distance_sq(vtx,vtx->grafted_poly->vlist->vtx[0]);
+ if(dist<1.0 || dist>vesicle->dmax) {
+ vtx=memcpy((void *)vtx,(void *)&backupvtx[0],sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+ }
+
//self avoidance check with distant vertices
cellidx=vertex_self_avoidance(vesicle, vtx);
//check occupation number
@@ -73,7 +83,9 @@
memcpy((void *)&backupvtx[i+1],(void *)vtx->neigh[i],sizeof(ts_vertex));
}
-
+ if(vesicle->pswitch == 1){
+ for(i=0;i<vtx->tristar_no;i++) dvol-=vtx->tristar[i]->volume;
+ };
delta_energy=0;
//update the normals of triangles that share bead i.
@@ -88,14 +100,18 @@
delta_energy+=vtx->neigh[i]->xk*(vtx->neigh[i]->energy-oenergy);
}
+ if(vesicle->pswitch == 1){
+ for(i=0;i<vtx->tristar_no;i++) dvol+=vtx->tristar[i]->volume;
+ delta_energy-=vesicle->pressure*dvol;
+ };
+
+/* No poly-bond energy for now!
if(vtx->grafted_poly!=NULL){
delta_energy+=
(pow(sqrt(vtx_distance_sq(vtx, vtx->grafted_poly->vlist->vtx[0])-1),2)-
pow(sqrt(vtx_distance_sq(&backupvtx[0], vtx->grafted_poly->vlist->vtx[0])-1),2)) *vtx->grafted_poly->k;
-
-
}
-
+*/
// fprintf(stderr, "DE=%f\n",delta_energy);
//MONTE CARLOOOOOOOO
if(delta_energy>=0){
@@ -139,11 +155,12 @@
ts_uint i;
ts_bool retval;
ts_uint cellidx;
- ts_double delta_energy;
+// ts_double delta_energy;
ts_double costheta,sintheta,phi,r;
+ ts_double dist;
//This will hold all the information of vtx and its neighbours
ts_vertex backupvtx;
- ts_bond backupbond[2];
+// ts_bond backupbond[2];
memcpy((void *)&backupvtx,(void *)vtx,sizeof(ts_vertex));
//random move in a sphere with radius stepsize:
@@ -157,13 +174,23 @@
//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;
-// }
-// }
+ 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,sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+ }
+
+// Distance with grafted vesicle-vertex check:
+ if(vtx==poly->vlist->vtx[0]){
+ dist=vtx_distance_sq(vtx,poly->grafted_vtx);
+ if(dist<1.0 || dist>vesicle->dmax) {
+ vtx=memcpy((void *)vtx,(void *)&backupvtx,sizeof(ts_vertex));
+ return TS_FAIL;
+ }
+ }
+
//self avoidance check with distant vertices
cellidx=vertex_self_avoidance(vesicle, vtx);
@@ -177,6 +204,7 @@
//if all the tests are successful, then energy for vtx and neighbours is calculated
+/* Energy ignored for now!
delta_energy=0;
for(i=0;i<vtx->bond_no;i++){
memcpy((void *)&backupbond[i],(void *)vtx->bond[i],sizeof(ts_bond));
@@ -214,6 +242,7 @@
return TS_FAIL;
}
}
+*/
// oldcellidx=vertex_self_avoidance(vesicle, &backupvtx[0]);
if(vtx->cell!=vesicle->clist->cell[cellidx]){
--
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