From e016c401c98b6a33392b551b2c40fccded21efe3 Mon Sep 17 00:00:00 2001
From: Samo Penic <samo.penic@gmail.com>
Date: Thu, 23 Feb 2012 14:43:30 +0000
Subject: [PATCH] bond data removed
---
src/io.c | 12 ++++++------
src/bond.c | 10 ++++------
src/energy.c | 8 ++++----
src/general.h | 10 ++--------
4 files changed, 16 insertions(+), 24 deletions(-)
diff --git a/src/bond.c b/src/bond.c
index 1478720..9d82ea2 100644
--- a/src/bond.c
+++ b/src/bond.c
@@ -15,8 +15,8 @@
if(vtx1==NULL || vtx2==NULL) return NULL;
/* Verify if the bond already exists... Don't do multiple bonds */
for(i=0;i<blist->n;i++){
- if((blist->bond[i]->data->vtx1==vtx1 || blist->bond[i]->data->vtx1==vtx2)
- &&(blist->bond[i]->data->vtx2==vtx1 || blist->bond[i]->data->vtx2==vtx2))
+ if((blist->bond[i]->vtx1==vtx1 || blist->bond[i]->vtx1==vtx2)
+ &&(blist->bond[i]->vtx2==vtx1 || blist->bond[i]->vtx2==vtx2))
return blist->bond[i];
}
blist->n++;
@@ -24,11 +24,10 @@
if(blist->bond==NULL) fatal("Cannot reallocate memory for additional **ts_bond.",100);
blist->bond[blist->n-1]=(ts_bond *)malloc(sizeof(ts_bond));
if(blist->bond[blist->n-1]==NULL) fatal("Cannot allocate memory for additional *ts_bond.",100);
- blist->bond[blist->n-1]->data=(ts_bond_data *)malloc(sizeof(ts_bond_data));
//NOW insert vertices into data!
- blist->bond[blist->n - 1]->data->vtx1=vtx1;
- blist->bond[blist->n - 1]->data->vtx2=vtx2;
+ blist->bond[blist->n - 1]->vtx1=vtx1;
+ blist->bond[blist->n - 1]->vtx2=vtx2;
//Should we calculate bond length NOW?
@@ -38,7 +37,6 @@
ts_bool bond_list_free(ts_bond_list *blist){
ts_uint i;
for(i=0;i<blist->n;i++){
- free(blist->bond[i]->data);
free(blist->bond[i]);
}
free(blist->bond);
diff --git a/src/energy.c b/src/energy.c
index 97e7315..7cd96f5 100644
--- a/src/energy.c
+++ b/src/energy.c
@@ -74,16 +74,16 @@
tot=0.5*tot;
xlen=vtx_distance_sq(j,vtx);
#ifdef TS_DOUBLE_DOUBLE
- data->bond[jj-1]->data->bond_length=sqrt(xlen);
+ data->bond[jj-1]->bond_length=sqrt(xlen);
#endif
#ifdef TS_DOUBLE_FLOAT
- data->bond[jj-1]->data->bond_length=sqrtf(xlen);
+ data->bond[jj-1]->bond_length=sqrtf(xlen);
#endif
#ifdef TS_DOUBLE_LONGDOUBLE
- data->bond[jj-1]->data->bond_length=sqrtl(xlen);
+ data->bond[jj-1]->bond_length=sqrtl(xlen);
#endif
- data->bond[jj-1]->data->bond_length_dual=tot*data->bond[jj-1]->data->bond_length;
+ data->bond[jj-1]->bond_length_dual=tot*data->bond[jj-1]->bond_length;
s+=tot*xlen;
xh+=tot*(j->data->x - data->x);
diff --git a/src/general.h b/src/general.h
index b90dcbc..69cfd8b 100644
--- a/src/general.h
+++ b/src/general.h
@@ -149,18 +149,12 @@
} ts_vertex_list;
-
-/** ts_bond_data is a structure that describes a bond */
-typedef struct {
+struct ts_bond {
+ ts_uint idx;
ts_vertex *vtx1;
ts_vertex *vtx2;
ts_double bond_length;
ts_double bond_length_dual;
-} ts_bond_data;
-
-struct ts_bond {
- ts_uint idx;
- ts_bond_data *data;
};
typedef struct ts_bond ts_bond;
diff --git a/src/io.c b/src/io.c
index d062137..8688067 100644
--- a/src/io.c
+++ b/src/io.c
@@ -108,11 +108,11 @@
vlist->vtx[i]->data->xk,vlist->vtx[i]->data->c,vlist->vtx[i]->data->energy,
vlist->vtx[i]->data->energy_h, vlist->vtx[i]->data->curvature, 0);
for(j=0;j<vlist->vtx[i]->data->neigh_no;j++){
- fprintf(fh," %.17E", vlist->vtx[i]->data->bond[j]->data->bond_length_dual);
+ fprintf(fh," %.17E", vlist->vtx[i]->data->bond[j]->bond_length_dual);
}
fprintf(fh,"\n");
for(j=0;j<vlist->vtx[i]->data->neigh_no;j++){
- fprintf(fh," %.17E", vlist->vtx[i]->data->bond[j]->data->bond_length);
+ fprintf(fh," %.17E", vlist->vtx[i]->data->bond[j]->bond_length);
}
fprintf(fh,"\n");
}
@@ -122,9 +122,9 @@
ts_bool fprint_bonds(FILE *fh,ts_vesicle *vesicle){
ts_uint i;
for(i=0;i<vesicle->blist->n;i++){
- fprintf(fh,"\t%u\t%u\n",(ts_uint)(vesicle->blist->bond[i]->data->vtx1->idx),
+ fprintf(fh,"\t%u\t%u\n",(ts_uint)(vesicle->blist->bond[i]->vtx1->idx),
//-vesicle->vlist->vtx+1),
- (ts_uint)(vesicle->blist->bond[i]->data->vtx2->idx));
+ (ts_uint)(vesicle->blist->bond[i]->vtx2->idx));
//-vesicle->vlist.vtx+1));
}
return TS_SUCCESS;
@@ -231,7 +231,7 @@
fprintf(fh,"</DataArray>\n</Points>\n<Cells>\n<DataArray type=\"Int64\" Name=\"connectivity\" format=\"ascii\">");
for(i=0;i<blist->n;i++){
- fprintf(fh,"%u %u\n",blist->bond[i]->data->vtx1->idx,blist->bond[i]->data->vtx2->idx);
+ fprintf(fh,"%u %u\n",blist->bond[i]->vtx1->idx,blist->bond[i]->vtx2->idx);
}
fprintf(fh,"</DataArray>\n<DataArray type=\"Int64\" Name=\"offsets\" format=\"ascii\">");
for (i=2;i<blist->n*2+1;i+=2){
@@ -275,7 +275,7 @@
fprintf(fh,"CELLS %u %u\n",blist->n,3*blist->n);
for(i=0;i<blist->n;i++){
- fprintf(fh,"2 %u %u\n",blist->bond[i]->data->vtx1->idx,blist->bond[i]->data->vtx2->idx);
+ fprintf(fh,"2 %u %u\n",blist->bond[i]->vtx1->idx,blist->bond[i]->vtx2->idx);
}
fprintf(fh,"CELL_TYPES %u\n",blist->n);
for(i=0;i<blist->n;i++)
--
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