Commit f30bde74 authored by Heller, William T.'s avatar Heller, William T.
Browse files

Merge branch 'integer_params' into 'master' 

Integer params

See merge request !15
parents d5a1dd00 8488cdb6

sas_temper/output.py

+20 −5
Original line number Diff line number Diff line
@@ -43,11 +43,17 @@ def outputSingleRes(conf, d, m, mnum, res): 
        for i, p in enumerate(lres.params):

            if p.polydispersity is None:

                if p.kind not in ["fixed"]:

                    if p.kind in ["integer"]:

                        buff = "# "+str(p.name)+ " = %6d +/- %6.6f\n" %(p.val, p.unc)

                    else:

                        buff = "# "+str(p.name)+ " = %6.6f +/- %6.6f\n" %(p.val, p.unc)

                else:

                    buff = "# "+str(p.name)+ " = %6.6f; fixed\n" %(p.val)

            else: 

                if p.kind not in ["fixed"]:

                    if p.kind in ["integer"]:

                        buff = "# "+str(p.name)+ " = %6d +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(p.val, p.unc, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)

                    else:

                        buff = "# "+str(p.name)+ " = %6.6f +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(p.val, p.unc, str(p.polydispersity.kind), p.polydispersity.val, p.polydispersity.unc)

                else:

                    # the polydispersity parameter cannot be "fixed" at present
@@ -66,11 +72,17 @@ def outputSingleRes(conf, d, m, mnum, res): 
            for i, sqp in enumerate(lres.sq.params):

                if sqp.polydispersity is None:

                    if sqp.kind not in ["fixed"]:

                        if sqp.kind in ["integer"]:

                            buff = "# " + str(sqp.name) + " = %6d +/- %6.6f \n" %(sqp.val, sqp.unc)

                        else:

                            buff = "# " + str(sqp.name) + " = %6.6f +/- %6.6f \n" %(sqp.val, sqp.unc)

                    else:

                        buff = "# " + str(sqp.name) + " = %6.6f; fixed \n" %(sqp.val)

                else: 

                    if sqp.kind not in ["fixed"]:

                        if sqp.kind in ["integer"]:

                            buff = "# " + str(sqp.name) + " = %6d +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(sqp.val, sqp.unc, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)

                        else:

                            buff = "# " + str(sqp.name) + " = %6.6f +/- %6.6f, polydispersity %s = %6.6f +/- %6.6f\n" %(sqp.val, sqp.unc, str(sqp.polydispersity.kind), sqp.polydispersity.val, sqp.polydispersity.unc)

                    else:

                        # the polydispersity parameter cannot be "fixed" at present
@@ -198,6 +210,9 @@ def outputSetRes(conf, res): 
            buff = ""

            buff += "%6.6f\t" %(chisq[i])

            for j in range(0,parms):

                if varkinds[j] in ["integer"]:

                    buff += "%6d\t" %(vals[j][i])

                else:

                    buff += "%6.6f\t" %(vals[j][i])

            buff += "\n"

            f.write(buff)

sas_temper/param.py

+10 −4
Original line number Diff line number Diff line
@@ -35,6 +35,12 @@ class Param(object): 
            err_message = "The parameter type " + str(kind) + " specified for parameter " + str(name) + " is not valid"

            raise Exception(err_message)

        

        if kind in ["integer"]:

            self.min = min

            self.max = max

            self.val = int(0.5*self.min+self.max)

            self.unc = 0.0

        else:

            self.min = np.float64(min)            # the minimum value

            self.max = np.float64(max)            # the maximum value

            self.val = 0.5*(self.min + self.max)

sas_temper/sas_temper_engine.py

+12 −6
Original line number Diff line number Diff line
@@ -155,7 +155,7 @@ def define_model(schedule, modconf, temperature, rval, current): 
    

    if schedule is 1:

        for i, p in enumerate(modconf.params):

            if p.kind=="integer":

            if p.kind in ["integer"]:

                local.params[i].val = int(frand(p.min,p.max+1.0))

            else:

                local.params[i].val = frand(p.min,p.max)
@@ -166,7 +166,7 @@ def define_model(schedule, modconf, temperature, rval, current): 
            

        if local.sq is not None:

            for i, sqp in enumerate(modconf.sq.params):

                if sqp.kind=="integer":

                if sqp.kind in ["integer"]:

                    local.sq.params[i].val = int(frand(sqp.min,sqp.max+1.0))

                else:

                    local.sq.params[i].val = frand(sqp.min,sqp.max)
@@ -178,6 +178,9 @@ def define_model(schedule, modconf, temperature, rval, current): 
        # pick a value from within the constrained range

        for i, p in enumerate(current.params):

            move = frand(-0.1*rval*p.val,0.1*rval*p.val)

            if p.kind in ["integer"]:

                local.params[i].val = int(p.val + move)

            else:

                local.params[i].val = p.val + move

                

            if local.params[i].val>modconf.params[i].max:
@@ -188,7 +191,7 @@ def define_model(schedule, modconf, temperature, rval, current): 
            if p.polydispersity is not None:

                move = frand(-0.1*rval*p.polydispersity.val,0.1*rval*p.polydispersity.val)

                #catch the integer types

                if p.kind=="integer":

                if p.kind in ["integer"]:

                    local.params[i].polydispersity.val = int(p.polydispersity.val + move)

                else:

                    local.params[i].polydispersity.val = p.polydispersity.val + move
@@ -201,6 +204,9 @@ def define_model(schedule, modconf, temperature, rval, current): 
        if local.sq is not None:        

            for i, sqp in enumerate(current.sq.params):

                move = frand(-0.1*rval*sqp.val,0.1*rval*sqp.val)

                if sqp.kind in ["integer"]:

                    local.sq.params[i].val = int(sqp.val + move)

                else:

                    local.sq.params[i].val = sqp.val + move

                

                if local.sq.params[i].val>modconf.sq.params[i].max:
@@ -210,7 +216,7 @@ def define_model(schedule, modconf, temperature, rval, current): 
                    

                if sqp.polydispersity is not None:

                    move = frand(-0.1*rval*sqp.polydispersity.val,0.1*rval*sqp.polydispersity.val)

                    if sqp.kind=="integer":

                    if sqp.kind in ["integer"]:

                        local.sq.params[i].polydispersity.val = int(sqp.polydispersity.val + move)

                    else:

                        local.sq.params[i].polydispersity.val = sqp.polydispersity.val + move