ICoord Member List

This is the complete list of members for ICoord, including all inherited members.

alloc(int size)	ICoord
alloc_mem()	ICoord	[private]
amasses	ICoord	[private]
amasses3	ICoord	[private]
anames	ICoord
angle_grad_1(int i, int j, int k)	ICoord	[private]
angle_grad_all()	ICoord	[private]
angle_num(int b1, int b2, int b3)	ICoord
angle_val(int i, int j, int k)	ICoord
angles	ICoord
anglev	ICoord
anumbers	ICoord
aprima	ICoord	[private]
bmat	ICoord	[private]
bmat_alloc()	ICoord
bmat_create()	ICoord
bmat_free()	ICoord
bmatp	ICoord
bmatp_create()	ICoord
bmatp_dqadx(int a1, int a2, int a3, double *dqadx)	ICoord	[private]
bmatp_dqbdx(int a1, int a2, double *dqbdx)	ICoord	[private]
bmatp_dqtdx(int a1, int a2, int a3, int a4, double *dqtdx)	ICoord	[private]
bmatp_finite()	ICoord
bmatp_to_U()	ICoord
bmatti	ICoord	[private]
bond_exists(int b1, int b2)	ICoord
bond_frags()	ICoord	[private]
bond_grad_1(int i, int j)	ICoord	[private]
bond_grad_all()	ICoord	[private]
bond_num(int b1, int b2)	ICoord
bond_stretch(int i, int j)	ICoord	[private]
bondd	ICoord
bonds	ICoord
close_angle(int i)	ICoord	[private]
close_bond(int i)	ICoord	[private]
close_tor(int i)	ICoord	[private]
coord_num()	ICoord	[private]
coordn	ICoord
coords	ICoord
coords0	ICoord
coordsts	ICoord
copy_ic(ICoord ic1)	ICoord
Cp	ICoord	[private]
create_mwHint_EV(double *Lm, double *Lme)	ICoord	[private]
create_prima(int nnodes, int nbonds, int nangles, int ntor, double **tangents)	ICoord
create_xyz()	ICoord	[private]
davidson_H(int neigen)	ICoord
dEpre	ICoord	[private]
distance(int i, int j)	ICoord
distance_matrix_ic(ICoord ic1, ICoord ic2)	ICoord
DMAX	ICoord
DMIN0	ICoord
do_bfgs	ICoord
dq0	ICoord
dqm1	ICoord
dqprim	ICoord
dxm1	ICoord	[private]
farBond	ICoord
ffangled(int i, int j)	ICoord	[private]
ffanglee(int i, int j)	ICoord	[private]
ffbondd(int i, int j)	ICoord	[private]
ffbonde(int i, int j)	ICoord	[private]
ffeps	ICoord	[private]
ffimptord(int i, int j, int k, int l)	ICoord	[private]
ffimptore(int i, int j, int k, int l)	ICoord	[private]
ffR	ICoord	[private]
fftord(int i, int j, int k, int l)	ICoord	[private]
fftore(int i, int j, int k, int l)	ICoord	[private]
fftorm(int i, int j, int k, int l)	ICoord	[private]
FMAG	ICoord
force_notbonds()	ICoord	[private]
frags	ICoord	[private]
freemem()	ICoord
frozen	ICoord
g_inited	ICoord	[private]
get_gm()	ICoord	[private]
get_tangent()	ICoord
getR(int i)	ICoord
Gmh	ICoord	[private]
Gmih	ICoord	[private]
grad	ICoord
grad1	ICoord
grad_init(string infilename, int ncpu, int run, int rune, int use_knnr, int q1)	ICoord
grad_to_q()	ICoord
gradq	ICoord
gradqprim	ICoord
gradrms	ICoord
h2count()	ICoord
h2o_torsions()	ICoord	[private]
hbond_frags()	ICoord	[private]
Hint	ICoord
Hintp	ICoord
Hintp_to_Hint()	ICoord
Hinv	ICoord
hpair(int a1, int a2)	ICoord
ic_create()	ICoord
ic_create_nobonds()	ICoord
ic_to_xyz()	ICoord
ic_to_xyz_opt()	ICoord
id	ICoord
imptor	ICoord	[private]
imptor_grad_1(int i, int j, int k, int l)	ICoord	[private]
imptor_grad_all()	ICoord	[private]
imptorv	ICoord
init(string xyzfile)	ICoord
init(int natoms, string *anames, int *anumbers, double *xyz)	ICoord
isDavid	ICoord
isOpt	ICoord
isTM(int anum)	ICoord	[private]
isTSnode	ICoord
ixflag	ICoord	[private]
lin_grad_1(int i, int j, double scale)	ICoord	[private]
linear_ties()	ICoord	[private]
make_angles()	ICoord	[private]
make_bonds()	ICoord	[private]
make_frags()	ICoord	[private]
make_Hint()	ICoord
make_imptor()	ICoord	[private]
make_imptor_nobonds()	ICoord	[private]
make_nonbond()	ICoord	[private]
make_torsions()	ICoord	[private]
max_angles	ICoord	[private]
max_bonds	ICoord	[private]
max_imptor	ICoord	[private]
max_nonbond	ICoord	[private]
max_torsions	ICoord	[private]
MAXAD	ICoord
mdist	ICoord	[private]
mm_grad()	ICoord
mm_grad(ICoord shadow)	ICoord
mm_init()	ICoord
n_nonbond	ICoord	[private]
nangles	ICoord
natoms	ICoord
nbonds	ICoord
newHess	ICoord
nfrags	ICoord	[private]
nicd	ICoord
nicd0	ICoord
nimptor	ICoord
nneg	ICoord
nnodes	ICoord	[private]
nonbond	ICoord	[private]
nonbondd	ICoord	[private]
noptdone	ICoord
ntor	ICoord
opt()	ICoord
opt(string xyzfile, ICoord shadow)	ICoord
opt(string xyzfile)	ICoord
opt_a(int nnewb, int *newb, int nnewt, int *newt, string xyzfile_string, int nsteps)	ICoord
opt_b(string xyzfile_string, int nsteps)	ICoord
opt_c(string xyzfile_string, int nsteps, double *C, double *C0)	ICoord
opt_constraint(double *C)	ICoord
opt_eigen_ts(string xyzfile_string, int nsteps, double *C, double *C0)	ICoord
opt_r(string xyzfile_string, int nsteps, double *C, double *C0, double *D, int type)	ICoord
optCG	ICoord
OPTTHRESH	ICoord
path_overlap	ICoord
path_overlap_e_g	ICoord
path_overlap_n	ICoord
pgradq	ICoord
pgradqprim	ICoord
pgradrms	ICoord
pid	ICoord
prima	ICoord	[private]
prima_force()	ICoord	[private]
print_bonds()	ICoord
print_grad()	ICoord	[private]
print_gradq()	ICoord	[private]
print_ic()	ICoord
print_q()	ICoord
print_xyz()	ICoord
print_xyz_save(string filename)	ICoord
print_xyz_save(string xyzfile_string, double energy)	ICoord
print_xyzf(ofstream xyzfile)	ICoord	[private]
printout	ICoord
q	ICoord
read_hessp(string filename)	ICoord
read_hessxyz(string filename, int write)	ICoord
read_ics(string filename)	ICoord
reset(int natoms, string *anames, int *anumbers, double *xyz)	ICoord
reset(double *xyz)	ICoord
revertOpt	ICoord
ridge	ICoord
runend2	ICoord
runends	ICoord
same_struct(double *xyz)	ICoord
save_hess()	ICoord
save_hessp(string filename)	ICoord
save_hesspu(string filename)	ICoord
sbuff	ICoord	[private]
SCALEQN	ICoord
SCALEQN0	ICoord
smag	ICoord	[private]
stage1opt	ICoord
structure_read(string xyzfile)	ICoord	[private]
tm_ties()	ICoord	[private]
tor_num(int b1, int b2, int b3, int b4)	ICoord
torfix	ICoord
torsion_grad_1(int i, int j, int k, int l)	ICoord	[private]
torsion_grad_all()	ICoord	[private]
torsion_val(int i, int j, int k, int l)	ICoord
torsions	ICoord
torv	ICoord
torv0	ICoord
union_ic(ICoord ic1, ICoord ic2)	ICoord
update_angles()	ICoord	[private]
update_bfgs()	ICoord
update_bfgsp(int makeHint)	ICoord
update_bofill()	ICoord
update_bonds()	ICoord	[private]
update_ic()	ICoord
update_ic_eigen()	ICoord	[private]
update_ic_eigen_h(double *C, double *D)	ICoord	[private]
update_ic_eigen_ts(double *C)	ICoord	[private]
update_ic_qn()	ICoord	[private]
update_imptor()	ICoord	[private]
update_nonbond()	ICoord	[private]
update_torsion()	ICoord	[private]
use_constraint	ICoord
useExactH	ICoord
Ut	ICoord
Ut0	ICoord
V0	ICoord
vdw_grad_1(int i, int j, double scale)	ICoord	[private]
vdw_grad_all()	ICoord	[private]
walk_up()	ICoord	[private]
write_ic(string filename)	ICoord