static void write_joint_with_updates(FILE *p3dfile, joint *jointPt, int indref)
{
double *a1pos,*a2pos,*a3pos,*a4pos;
double posdiff[3],axis1[3],axis2[3],axis3[3];
double dihedang;
char jname[255];
char cadchar[255];
a1pos = jointPt->atomsindihedral[0]->pos;
a2pos = jointPt->atomsindihedral[1]->pos;
a3pos = jointPt->atomsindihedral[2]->pos;
a4pos = jointPt->atomsindihedral[3]->pos;
vectSub(a3pos,a2pos,posdiff);
vectNormalize(posdiff,axis2);
vectSub(a2pos,a1pos,posdiff);
vectNormalize(posdiff,axis1);
vectSub(a4pos,a3pos,posdiff);
vectNormalize(posdiff,axis3);
dihedang = compute_dihedang(axis3,axis2,axis1);
// update global_indJ
global_indJ++;
strcpy(jname,"theta.LIG");
sprintf(cadchar,".%d",global_indJ);
strcat(jname,cadchar);
sprintf(cadchar,".%d-%d-%d-%d",
jointPt->atomsindihedral[0]->serial,jointPt->atomsindihedral[1]->serial,
jointPt->atomsindihedral[2]->serial,jointPt->atomsindihedral[3]->serial);
strcat(jname,cadchar);
write_joint(jname,global_indJ,indref,a3pos,axis2,dihedang,dihedang,jointPt->vmin,jointPt->vmax);
}
static void compute_distance(double *P1, double *P2, double *dist)
{
double vdiff[3];
vectSub(P1,P2,vdiff);
*dist = vectNorm(vdiff);
}
int main (int argc, const char * argv[])
{
printf("Hello, World!\n");
printf("\n MVector Version %d Test Harness\n\n",MVECTOR_VERSION_NUM);
VectorH a;
VectorH b;
VectorH c;
VectorH ans;
double dans;
a = vectCreate(1,2,3);
b = vectCreate(4,5,6);
if(vectEquals(a, a)){
printf("vectEquals: Test passed\n");
}else{
printf("vectEquals: Test Failed\n");
exit(0);
}
if(vectNotEqual(a, b)){
printf("vectNotEqual: Test passed\n");
}else{
printf("vectNotEqual: Test Failed\n");
exit(0);
}
c = vectAdd(a, b);
ans = vectCreate(5, 7, 9);
if(vectEquals(c, ans)){
printf("vectEquals: Test passed\n");
}else{
printf("vectEquals: Test Failed\n");
exit(0);
}
ans = vectCreate(11, 12, 13);
c = vectAddScaler(a, 10);
if(vectEquals(c, ans)){
printf("vectAddScaler: Test passed\n");
}else{
printf("vectAddScaler: Test Failed\n");
exit(0);
}
ans = vectCreate(3, 3, 3);
c = vectSub(b, a);
if(vectEquals(c, ans)){
printf("vectSub: Test passed\n");
}else{
printf("vectSub: Test Failed\n");
exit(0);
}
ans = vectCreate(2, 3, 4);
c = vectSubScaler(b, 2);
if(vectEquals(c, ans)){
printf("vectSubScaler: Test passed\n");
}else{
printf("vectSubScaler: Test Failed\n");
exit(0);
}
ans = vectCreate(8, 10, 12);
c = vectMult(b, 2);
if(vectEquals(c, ans)){
printf("vectMult: Test passed\n");
}else{
printf("vectMult: Test Failed\n");
exit(0);
}
ans = vectDiv(ans, 2);
if(vectEquals(b, ans)){
printf("vectDiv: Test passed\n");
}else{
printf("vectDiv: Test Failed\n");
exit(0);
}
ans = vectCreate(-1, -2, -3);
c = vectMinus(a);
if(vectEquals(c, ans)){
printf("vectMinus: Test passed\n");
}else{
printf("vectMinus: Test Failed\n");
exit(0);
}
dans = sqrt(4*4+5*5+6*6);
if ( vectMag(b) == dans){
printf("vectMag: Test passed\n");
}else{
printf("vectMag: Test Failed\n");
exit(0);
}
ans = vectDiv(b, dans);
c = vectNorm(b);
if(vectEquals(c,ans)){
printf("vectNorm: Test passed\n");
}else{
printf("vectNorm: Test Failed\n");
exit(0);
}
dans = b.x*a.x + a.y*b.y + a.z*b.z;
if(vectDot(a, b) == dans){
printf("vectDot: Test passed\n");
}else{
printf("vectDot: Test Failed\n");
exit(0);
}
a=vectCreate(1, 0, 0);
b=vectCreate(0, 1, 0);
ans = vectCreate(0, 0, 1);
c = vectCross(a, b);
if(vectEquals(c, ans)){
printf("vectCross: Test passed\n");
}else{
printf("vectCross: Test Failed\n");
exit(0);
}
c = vectRotatex(ans, -1*PI/2);
if(vectEquals(c, b)){
printf("vectRotatex: Test passed\n");
}else{
printf("vectRotatex: Test Failed\n");
exit(0);
}
ans = vectCreate(0, 0, 1);
c = vectRotatey(a, -PI/2);
if(vectEquals(c, ans)){
printf("vectRotatey: Test passed\n");
}else{
printf("vectRotatey: Test Failed\n");
exit(0);
}
c = vectRotatez(a, PI/2);
if(vectEquals(c, b)){
printf("vectRotatez: Test passed\n");
}else{
printf("vectRotatez: Test Failed\n");
exit(0);
}
c = vectRotateAxis(a, ans, PI/2);
if(vectEquals(c, b)){
printf("vectRotateAxis: Test passed\n");
}else{
printf("vectRotateAxis: Test Failed\n");
exit(0);
}
return 0;
}