def parse_196_file_normal_mode_number(filename, args):
# CALL FileMan(FM_WRITE,FILE_NORMAL_MODE_NUMBER,FM_INT,1,0,FM_BEG,NVib)
b = read_binary(filename)
nvib = struct.unpack('i', b)[0]
return nvib
def parse_200_file_raman_intens(filename, args):
# REAL*8 SVec(3*NATOMS,3)
# call FileMan(FM_WRITE,FILE_RAMAN_INTENS,FM_DP,NAT3,0,FM_BEG,SVec(1,2))
b = read_binary(filename)
raman_intens = np.fromstring(b, dtype=float)
return raman_intens
def parse_199_file_ir_intens(filename, args):
# REAL*8 IR_INT(3*NATOMS)
# CALL FileMan(FM_WRITE,FILE_IR_INTENS,FM_DP,NAT3,0,FM_BEG,IR_INT)
b = read_binary(filename)
ir_intens = np.fromstring(b, dtype=float)
return ir_intens
def parse_198_file_frequency(filename, args):
# REAL*8 Vib(3*NATOMS)
# CALL FileMan(FM_WRITE,FILE_FREQUENCY,FM_DP,NAT3,0,FM_BEG,Vib)
b = read_binary(filename)
frequency = np.fromstring(b, dtype=float)
return frequency
def parse_197_file_redmass(filename, args):
# REAL*8 RedMass(3*NATOMS)
# CALL FileMan(FM_WRITE,FILE_REDMASS,FM_DP,3*NATOMS,0,FM_BEG,RedMass)
b = read_binary(filename)
redmass = np.fromstring(b, dtype=float)
return redmass
def parse_388_file_normal_to_mwc(filename, args):
# REAL*8 RMode(3*NATOMS,3*NATOMS)
# CALL FileMan(FM_WRITE,FILE_NORMAL_TO_MWC,FM_DP,NAT3*NAT3,0,FM_BEG,RMode)
b = read_binary(filename)
normal_to_mwc = np.fromstring(b, dtype=float)
# Do nothing else for now.
return normal_to_mwc
def parse_195_file_normal_mode(filename, args):
# REAL*8 RMode(3*NATOMS,3*NATOMS)
# CALL FileMan(FM_WRITE,FILE_NORMAL_MODE,FM_DP,3*3*NATOMS*NATOMS,0,FM_BEG,RMode)
b = read_binary(filename)
normal_mode = np.fromstring(b, dtype=float)
# This will stack the normal modes on top of each other.
return normal_mode.reshape(-1, 3)